1-[2-[2-[5-chloro-2-[(1-methylpyrazol-3-yl)methyl]pyrimidin-4-yl]ethyl]phenyl]cyclopropane-1-carboxamide;1-[2-[2-(2,5-dichloropyrimidin-4-yl)ethyl]phenyl]cyclopropane-1-carboxamide;methane;1-methylpyrazol-3-amine

C42H48Cl3N11O2 — CID 158231870

IUPAC1-[2-[2-[5-chloro-2-[(1-methylpyrazol-3-yl)methyl]pyrimidin-4-yl]ethyl]phenyl]cyclopropane-1-carboxamide;1-[2-[2-(2,5-dichloropyrimidin-4-yl)ethyl]phenyl]cyclopropane-1-carboxamide;methane;1-methylpyrazol-3-amine
SMILESC.Cn1ccc(Cc2ncc(Cl)c(CCc3ccccc3C3(C(N)=O)CC3)n2)n1.Cn1ccc(N)n1.NC(=O)C1(c2ccccc2CCc2nc(Cl)ncc2Cl)CC1
InChIInChI=1S/C21H22ClN5O.C16H15Cl2N3O.C4H7N3.CH4/c1-27-11-8-15(26-27)12-19-24-13-17(22)18(25-19)7-6-14-4-2-3-5-16(14)21(9-10-21)20(23)28;17-12-9-20-15(18)21-13(12)6-5-10-3-1-2-4-11(10)16(7-8-16)14(19)22;1-7-3-2-4(5)6-7;/h2-5,8,11,13H,6-7,9-10,12H2,1H3,(H2,23,28);1-4,9H,5-8H2,(H2,19,22);2-3H,1H3,(H2,5,6);1H4
InChIKeyGELXUGRWAQVOPC-UHFFFAOYSA-N
MW845.28 g/mol
LogP6.48
Rot. Bonds12

About 1-[2-[2-[5-chloro-2-[(1-methylpyrazol-3-yl)methyl]pyrimidin-4-yl]ethyl]phenyl]cyclopropane-1-carboxamide;1-[2-[2-(2,5-dichloropyrimidin-4-yl)ethyl]phenyl]cyclopropane-1-carboxamide;methane;1-methylpyrazol-3-amine

1-[2-[2-[5-chloro-2-[(1-methylpyrazol-3-yl)methyl]pyrimidin-4-yl]ethyl]phenyl]cyclopropane-1-carboxamide;1-[2-[2-(2,5-dichloropyrimidin-4-yl)ethyl]phenyl]cyclopropane-1-carboxamide;methane;1-methylpyrazol-3-amine (PubChem CID 158231870) has the molecular formula C42H48Cl3N11O2 and a molecular weight of 845.28 g/mol. Its IUPAC name is 1-[2-[2-[5-chloro-2-[(1-methylpyrazol-3-yl)methyl]pyrimidin-4-yl]ethyl]phenyl]cyclopropane-1-carboxamide;1-[2-[2-(2,5-dichloropyrimidin-4-yl)ethyl]phenyl]cyclopropane-1-carboxamide;methane;1-methylpyrazol-3-amine.

Molecular Properties

Compound Name1-[2-[2-[5-chloro-2-[(1-methylpyrazol-3-yl)methyl]pyrimidin-4-yl]ethyl]phenyl]cyclopropane-1-carboxamide;1-[2-[2-(2,5-dichloropyrimidin-4-yl)ethyl]phenyl]cyclopropane-1-carboxamide;methane;1-methylpyrazol-3-amine
PubChem CID158231870
Molecular FormulaC42H48Cl3N11O2
Molecular Weight845.28 g/mol
Exact Mass843.31
IUPAC Name1-[2-[2-[5-chloro-2-[(1-methylpyrazol-3-yl)methyl]pyrimidin-4-yl]ethyl]phenyl]cyclopropane-1-carboxamide;1-[2-[2-(2,5-dichloropyrimidin-4-yl)ethyl]phenyl]cyclopropane-1-carboxamide;methane;1-methylpyrazol-3-amine
SMILESC.Cn1ccc(Cc2ncc(Cl)c(CCc3ccccc3C3(C(N)=O)CC3)n2)n1.Cn1ccc(N)n1.NC(=O)C1(c2ccccc2CCc2nc(Cl)ncc2Cl)CC1
InChIInChI=1S/C21H22ClN5O.C16H15Cl2N3O.C4H7N3.CH4/c1-27-11-8-15(26-27)12-19-24-13-17(22)18(25-19)7-6-14-4-2-3-5-16(14)21(9-10-21)20(23)28;17-12-9-20-15(18)21-13(12)6-5-10-3-1-2-4-11(10)16(7-8-16)14(19)22;1-7-3-2-4(5)6-7;/h2-5,8,11,13H,6-7,9-10,12H2,1H3,(H2,23,28);1-4,9H,5-8H2,(H2,19,22);2-3H,1H3,(H2,5,6);1H4
InChIKeyGELXUGRWAQVOPC-UHFFFAOYSA-N
XLogP6.48
TPSA199.40 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds12
Heavy Atoms58
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500845.28
LogP ≤ 56.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Analyze 1-[2-[2-[5-chloro-2-[(1-methylpyrazol-3-yl)methyl]pyrimidin-4-yl]ethyl]phenyl]cyclopropane-1-carboxamide;1-[2-[2-(2,5-dichloropyrimidin-4-yl)ethyl]phenyl]cyclopropane-1-carboxamide;methane;1-methylpyrazol-3-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[2-[2-[5-chloro-2-[(1-methylpyrazol-3-yl)methyl]pyrimidin-4-yl]ethyl]phenyl]cyclopropane-1-carboxamide;1-[2-[2-(2,5-dichloropyrimidin-4-yl)ethyl]phenyl]cyclopropane-1-carboxamide;methane;1-methylpyrazol-3-amine?
The IUPAC name of 1-[2-[2-[5-chloro-2-[(1-methylpyrazol-3-yl)methyl]pyrimidin-4-yl]ethyl]phenyl]cyclopropane-1-carboxamide;1-[2-[2-(2,5-dichloropyrimidin-4-yl)ethyl]phenyl]cyclopropane-1-carboxamide;methane;1-methylpyrazol-3-amine (CID 158231870) is 1-[2-[2-[5-chloro-2-[(1-methylpyrazol-3-yl)methyl]pyrimidin-4-yl]ethyl]phenyl]cyclopropane-1-carboxamide;1-[2-[2-(2,5-dichloropyrimidin-4-yl)ethyl]phenyl]cyclopropane-1-carboxamide;methane;1-methylpyrazol-3-amine.
What is the SMILES notation for 1-[2-[2-[5-chloro-2-[(1-methylpyrazol-3-yl)methyl]pyrimidin-4-yl]ethyl]phenyl]cyclopropane-1-carboxamide;1-[2-[2-(2,5-dichloropyrimidin-4-yl)ethyl]phenyl]cyclopropane-1-carboxamide;methane;1-methylpyrazol-3-amine?
The canonical SMILES for 1-[2-[2-[5-chloro-2-[(1-methylpyrazol-3-yl)methyl]pyrimidin-4-yl]ethyl]phenyl]cyclopropane-1-carboxamide;1-[2-[2-(2,5-dichloropyrimidin-4-yl)ethyl]phenyl]cyclopropane-1-carboxamide;methane;1-methylpyrazol-3-amine is C.Cn1ccc(Cc2ncc(Cl)c(CCc3ccccc3C3(C(N)=O)CC3)n2)n1.Cn1ccc(N)n1.NC(=O)C1(c2ccccc2CCc2nc(Cl)ncc2Cl)CC1.
What is the InChIKey of 1-[2-[2-[5-chloro-2-[(1-methylpyrazol-3-yl)methyl]pyrimidin-4-yl]ethyl]phenyl]cyclopropane-1-carboxamide;1-[2-[2-(2,5-dichloropyrimidin-4-yl)ethyl]phenyl]cyclopropane-1-carboxamide;methane;1-methylpyrazol-3-amine?
The InChIKey is GELXUGRWAQVOPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22ClN5O.C16H15Cl2N3O.C4H7N3.CH4/c1-27-11-8-15(26-27)12-19-24-13-17(22)18(25-19)7-6-14-4-2-3-5-16(14)21(9-10-21)20(23)28;17-12-9-20-15(18)21-13(12)6-5-10-3-1-2-4-11(10)16(7-8-16)14(19)22;1-7-3-2-4(5)6-7;/h2-5,8,11,13H,6-7,9-10,12H2,1H3,(H2,23,28);1-4,9H,5-8H2,(H2,19,22);2-3H,1H3,(H2,5,6);1H4.
What are the key properties of 1-[2-[2-[5-chloro-2-[(1-methylpyrazol-3-yl)methyl]pyrimidin-4-yl]ethyl]phenyl]cyclopropane-1-carboxamide;1-[2-[2-(2,5-dichloropyrimidin-4-yl)ethyl]phenyl]cyclopropane-1-carboxamide;methane;1-methylpyrazol-3-amine?
1-[2-[2-[5-chloro-2-[(1-methylpyrazol-3-yl)methyl]pyrimidin-4-yl]ethyl]phenyl]cyclopropane-1-carboxamide;1-[2-[2-(2,5-dichloropyrimidin-4-yl)ethyl]phenyl]cyclopropane-1-carboxamide;methane;1-methylpyrazol-3-amine has a molecular weight of 845.28 g/mol, XLogP of 6.48, 12 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[2-[5-chloro-2-[(1-methylpyrazol-3-yl)methyl]pyrimidin-4-yl]ethyl]phenyl]cyclopropane-1-carboxamide;1-[2-[2-(2,5-dichloropyrimidin-4-yl)ethyl]phenyl]cyclopropane-1-carboxamide;methane;1-methylpyrazol-3-amine is sourced from PubChem (CID 158231870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).