N-[(4-chlorophenyl)-pyrimidin-2-ylmethyl]-N,5-dimethyl-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide

C21H22ClN5O — CID 166253174

IUPACN-[(4-chlorophenyl)-pyrimidin-2-ylmethyl]-N,5-dimethyl-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide
SMILESCC1CCc2[nH]nc(C(=O)N(C)C(c3ccc(Cl)cc3)c3ncccn3)c2C1
InChIInChI=1S/C21H22ClN5O/c1-13-4-9-17-16(12-13)18(26-25-17)21(28)27(2)19(20-23-10-3-11-24-20)14-5-7-15(22)8-6-14/h3,5-8,10-11,13,19H,4,9,12H2,1-2H3,(H,25,26)
InChIKeyGIMFBEBQXFDNAQ-UHFFFAOYSA-N
MW395.89 g/mol
LogP3.84
Rot. Bonds4

About N-[(4-chlorophenyl)-pyrimidin-2-ylmethyl]-N,5-dimethyl-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide

N-[(4-chlorophenyl)-pyrimidin-2-ylmethyl]-N,5-dimethyl-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide (PubChem CID 166253174) has the molecular formula C21H22ClN5O and a molecular weight of 395.89 g/mol. Its IUPAC name is N-[(4-chlorophenyl)-pyrimidin-2-ylmethyl]-N,5-dimethyl-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide.

Molecular Properties

Compound NameN-[(4-chlorophenyl)-pyrimidin-2-ylmethyl]-N,5-dimethyl-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide
PubChem CID166253174
Molecular FormulaC21H22ClN5O
Molecular Weight395.89 g/mol
Exact Mass395.15
IUPAC NameN-[(4-chlorophenyl)-pyrimidin-2-ylmethyl]-N,5-dimethyl-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide
SMILESCC1CCc2[nH]nc(C(=O)N(C)C(c3ccc(Cl)cc3)c3ncccn3)c2C1
InChIInChI=1S/C21H22ClN5O/c1-13-4-9-17-16(12-13)18(26-25-17)21(28)27(2)19(20-23-10-3-11-24-20)14-5-7-15(22)8-6-14/h3,5-8,10-11,13,19H,4,9,12H2,1-2H3,(H,25,26)
InChIKeyGIMFBEBQXFDNAQ-UHFFFAOYSA-N
XLogP3.84
TPSA74.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.89
LogP ≤ 53.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[(4-chlorophenyl)-pyrimidin-2-ylmethyl]-N,5-dimethyl-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide?
The IUPAC name of N-[(4-chlorophenyl)-pyrimidin-2-ylmethyl]-N,5-dimethyl-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide (CID 166253174) is N-[(4-chlorophenyl)-pyrimidin-2-ylmethyl]-N,5-dimethyl-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide.
What is the SMILES notation for N-[(4-chlorophenyl)-pyrimidin-2-ylmethyl]-N,5-dimethyl-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide?
The canonical SMILES for N-[(4-chlorophenyl)-pyrimidin-2-ylmethyl]-N,5-dimethyl-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide is CC1CCc2[nH]nc(C(=O)N(C)C(c3ccc(Cl)cc3)c3ncccn3)c2C1.
What is the InChIKey of N-[(4-chlorophenyl)-pyrimidin-2-ylmethyl]-N,5-dimethyl-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide?
The InChIKey is GIMFBEBQXFDNAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22ClN5O/c1-13-4-9-17-16(12-13)18(26-25-17)21(28)27(2)19(20-23-10-3-11-24-20)14-5-7-15(22)8-6-14/h3,5-8,10-11,13,19H,4,9,12H2,1-2H3,(H,25,26).
What are the key properties of N-[(4-chlorophenyl)-pyrimidin-2-ylmethyl]-N,5-dimethyl-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide?
N-[(4-chlorophenyl)-pyrimidin-2-ylmethyl]-N,5-dimethyl-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide has a molecular weight of 395.89 g/mol, XLogP of 3.84, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-chlorophenyl)-pyrimidin-2-ylmethyl]-N,5-dimethyl-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide is sourced from PubChem (CID 166253174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).