N-[4-chloro-3-[[1-(methylaminomethyl)cyclopropyl]carbamoyl]phenyl]-N,1-dimethyl-3,4-bis(trifluoromethyl)pyrazole-5-carboxamide

C20H20ClF6N5O2 — CID 163938571

IUPACN-[4-chloro-3-[[1-(methylaminomethyl)cyclopropyl]carbamoyl]phenyl]-N,1-dimethyl-3,4-bis(trifluoromethyl)pyrazole-5-carboxamide
SMILESCNCC1(NC(=O)c2cc(N(C)C(=O)c3c(C(F)(F)F)c(C(F)(F)F)nn3C)ccc2Cl)CC1
InChIInChI=1S/C20H20ClF6N5O2/c1-28-9-18(6-7-18)29-16(33)11-8-10(4-5-12(11)21)31(2)17(34)14-13(19(22,23)24)15(20(25,26)27)30-32(14)3/h4-5,8,28H,6-7,9H2,1-3H3,(H,29,33)
InChIKeyROZGLZAEDXXZCA-UHFFFAOYSA-N
MW511.85 g/mol
LogP3.87
Rot. Bonds6

About N-[4-chloro-3-[[1-(methylaminomethyl)cyclopropyl]carbamoyl]phenyl]-N,1-dimethyl-3,4-bis(trifluoromethyl)pyrazole-5-carboxamide

N-[4-chloro-3-[[1-(methylaminomethyl)cyclopropyl]carbamoyl]phenyl]-N,1-dimethyl-3,4-bis(trifluoromethyl)pyrazole-5-carboxamide (PubChem CID 163938571) has the molecular formula C20H20ClF6N5O2 and a molecular weight of 511.85 g/mol. Its IUPAC name is N-[4-chloro-3-[[1-(methylaminomethyl)cyclopropyl]carbamoyl]phenyl]-N,1-dimethyl-3,4-bis(trifluoromethyl)pyrazole-5-carboxamide.

Molecular Properties

Compound NameN-[4-chloro-3-[[1-(methylaminomethyl)cyclopropyl]carbamoyl]phenyl]-N,1-dimethyl-3,4-bis(trifluoromethyl)pyrazole-5-carboxamide
PubChem CID163938571
Molecular FormulaC20H20ClF6N5O2
Molecular Weight511.85 g/mol
Exact Mass511.12
IUPAC NameN-[4-chloro-3-[[1-(methylaminomethyl)cyclopropyl]carbamoyl]phenyl]-N,1-dimethyl-3,4-bis(trifluoromethyl)pyrazole-5-carboxamide
SMILESCNCC1(NC(=O)c2cc(N(C)C(=O)c3c(C(F)(F)F)c(C(F)(F)F)nn3C)ccc2Cl)CC1
InChIInChI=1S/C20H20ClF6N5O2/c1-28-9-18(6-7-18)29-16(33)11-8-10(4-5-12(11)21)31(2)17(34)14-13(19(22,23)24)15(20(25,26)27)30-32(14)3/h4-5,8,28H,6-7,9H2,1-3H3,(H,29,33)
InChIKeyROZGLZAEDXXZCA-UHFFFAOYSA-N
XLogP3.87
TPSA79.26 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500511.85
LogP ≤ 53.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-chloro-5-[2-[1-methyl-3,4-bis(trifluoromethyl)pyrazol-5-yl]-2-oxoethyl]-N-(2,2,2-trifluoroethyl)benzamide
CID 58542583
N-[4-chloro-3-[(cyclopropylamino)-hydroxymethyl]phenyl]-1-methyl-3,4-bis(trifluoromethyl)pyrazole-5-carboxamide
CID 130372110
5-[1-[[5-(3,4-dichlorophenoxy)-1-methyl-3-(trifluoromethyl)pyrazole-4-carbonyl]amino]cyclopropyl]-2-ethylidenepent-3-enoic acid
CID 123719022
N-[4-chloro-3-(pyrimidin-2-ylmethylcarbamoyl)phenyl]-1-methyl-3-(1,1,2,2,2-pentafluoroethyl)-4-(trifluoromethyl)pyrazole-5-carboxamide
CID 46219905
2-chloro-N-(1-cyanocyclopropyl)-5-[5-[1-methyl-3-(1,1,2,2,2-pentafluoroethyl)-4-(trifluoromethyl)pyrazol-5-yl]furan-2-yl]benzamide
CID 126498347
2-chloro-5-[3-[1-methyl-3-(1,1,2,2,2-pentafluoroethyl)-4-(trifluoromethyl)pyrazol-5-yl]-1,2-oxazol-5-yl]-N-(1-pyridin-2-ylcyclopropyl)benzamide
CID 126498354
N-(4-tert-butylphenyl)-N,1-dimethyl-3-(trifluoromethyl)pyrazole-4-carboxamide
CID 86828280
N-[(4-tert-butylphenyl)methyl]-4-chloro-1-methyl-3-(trifluoromethyl)pyrazole-5-carboxamide
CID 24865554
5-bromo-2-chloro-N-[1-(hydroxymethyl)cyclopropyl]benzamide
CID 115764614
N-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-1-methyl-3-(trifluoromethyl)pyrazole-4-carboxamide
CID 78901929
2-chloro-N-(1-cyanocyclopropyl)-5-[4-[1-methyl-3-(1,1,2,2,2-pentafluoroethyl)-4-(trifluoromethyl)pyrazol-5-yl]furan-2-yl]benzamide
CID 118427614
4-chloro-N-(2-hydroxyethyl)-1-methyl-3-(trifluoromethyl)pyrazole-5-carboxamide
CID 19481557

Frequently Asked Questions

What is the IUPAC name of N-[4-chloro-3-[[1-(methylaminomethyl)cyclopropyl]carbamoyl]phenyl]-N,1-dimethyl-3,4-bis(trifluoromethyl)pyrazole-5-carboxamide?
The IUPAC name of N-[4-chloro-3-[[1-(methylaminomethyl)cyclopropyl]carbamoyl]phenyl]-N,1-dimethyl-3,4-bis(trifluoromethyl)pyrazole-5-carboxamide (CID 163938571) is N-[4-chloro-3-[[1-(methylaminomethyl)cyclopropyl]carbamoyl]phenyl]-N,1-dimethyl-3,4-bis(trifluoromethyl)pyrazole-5-carboxamide.
What is the SMILES notation for N-[4-chloro-3-[[1-(methylaminomethyl)cyclopropyl]carbamoyl]phenyl]-N,1-dimethyl-3,4-bis(trifluoromethyl)pyrazole-5-carboxamide?
The canonical SMILES for N-[4-chloro-3-[[1-(methylaminomethyl)cyclopropyl]carbamoyl]phenyl]-N,1-dimethyl-3,4-bis(trifluoromethyl)pyrazole-5-carboxamide is CNCC1(NC(=O)c2cc(N(C)C(=O)c3c(C(F)(F)F)c(C(F)(F)F)nn3C)ccc2Cl)CC1.
What is the InChIKey of N-[4-chloro-3-[[1-(methylaminomethyl)cyclopropyl]carbamoyl]phenyl]-N,1-dimethyl-3,4-bis(trifluoromethyl)pyrazole-5-carboxamide?
The InChIKey is ROZGLZAEDXXZCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20ClF6N5O2/c1-28-9-18(6-7-18)29-16(33)11-8-10(4-5-12(11)21)31(2)17(34)14-13(19(22,23)24)15(20(25,26)27)30-32(14)3/h4-5,8,28H,6-7,9H2,1-3H3,(H,29,33).
What are the key properties of N-[4-chloro-3-[[1-(methylaminomethyl)cyclopropyl]carbamoyl]phenyl]-N,1-dimethyl-3,4-bis(trifluoromethyl)pyrazole-5-carboxamide?
N-[4-chloro-3-[[1-(methylaminomethyl)cyclopropyl]carbamoyl]phenyl]-N,1-dimethyl-3,4-bis(trifluoromethyl)pyrazole-5-carboxamide has a molecular weight of 511.85 g/mol, XLogP of 3.87, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-chloro-3-[[1-(methylaminomethyl)cyclopropyl]carbamoyl]phenyl]-N,1-dimethyl-3,4-bis(trifluoromethyl)pyrazole-5-carboxamide is sourced from PubChem (CID 163938571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).