N-[[1-(2-chlorophenyl)cyclopropyl]methyl]-3-(1-ethyl-3,5-dimethylpyrazol-4-yl)-1H-pyrazole-5-carboxamide

C21H24ClN5O — CID 46977654

IUPACN-[[1-(2-chlorophenyl)cyclopropyl]methyl]-3-(1-ethyl-3,5-dimethylpyrazol-4-yl)-1H-pyrazole-5-carboxamide
SMILESCCn1nc(C)c(-c2cc(C(=O)NCC3(c4ccccc4Cl)CC3)[nH]n2)c1C
InChIInChI=1S/C21H24ClN5O/c1-4-27-14(3)19(13(2)26-27)17-11-18(25-24-17)20(28)23-12-21(9-10-21)15-7-5-6-8-16(15)22/h5-8,11H,4,9-10,12H2,1-3H3,(H,23,28)(H,24,25)
InChIKeyRJIKMTQHWJLMCA-UHFFFAOYSA-N
MW397.91 g/mol
LogP4.02
Rot. Bonds6

About N-[[1-(2-chlorophenyl)cyclopropyl]methyl]-3-(1-ethyl-3,5-dimethylpyrazol-4-yl)-1H-pyrazole-5-carboxamide

N-[[1-(2-chlorophenyl)cyclopropyl]methyl]-3-(1-ethyl-3,5-dimethylpyrazol-4-yl)-1H-pyrazole-5-carboxamide (PubChem CID 46977654) has the molecular formula C21H24ClN5O and a molecular weight of 397.91 g/mol. Its IUPAC name is N-[[1-(2-chlorophenyl)cyclopropyl]methyl]-3-(1-ethyl-3,5-dimethylpyrazol-4-yl)-1H-pyrazole-5-carboxamide.

Molecular Properties

Compound NameN-[[1-(2-chlorophenyl)cyclopropyl]methyl]-3-(1-ethyl-3,5-dimethylpyrazol-4-yl)-1H-pyrazole-5-carboxamide
PubChem CID46977654
Molecular FormulaC21H24ClN5O
Molecular Weight397.91 g/mol
Exact Mass397.17
IUPAC NameN-[[1-(2-chlorophenyl)cyclopropyl]methyl]-3-(1-ethyl-3,5-dimethylpyrazol-4-yl)-1H-pyrazole-5-carboxamide
SMILESCCn1nc(C)c(-c2cc(C(=O)NCC3(c4ccccc4Cl)CC3)[nH]n2)c1C
InChIInChI=1S/C21H24ClN5O/c1-4-27-14(3)19(13(2)26-27)17-11-18(25-24-17)20(28)23-12-21(9-10-21)15-7-5-6-8-16(15)22/h5-8,11H,4,9-10,12H2,1-3H3,(H,23,28)(H,24,25)
InChIKeyRJIKMTQHWJLMCA-UHFFFAOYSA-N
XLogP4.02
TPSA75.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.91
LogP ≤ 54.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[[1-(2-chlorophenyl)cyclopropyl]methyl]-3-(1-ethyl-3,5-dimethylpyrazol-4-yl)-1H-pyrazole-5-carboxamide?
The IUPAC name of N-[[1-(2-chlorophenyl)cyclopropyl]methyl]-3-(1-ethyl-3,5-dimethylpyrazol-4-yl)-1H-pyrazole-5-carboxamide (CID 46977654) is N-[[1-(2-chlorophenyl)cyclopropyl]methyl]-3-(1-ethyl-3,5-dimethylpyrazol-4-yl)-1H-pyrazole-5-carboxamide.
What is the SMILES notation for N-[[1-(2-chlorophenyl)cyclopropyl]methyl]-3-(1-ethyl-3,5-dimethylpyrazol-4-yl)-1H-pyrazole-5-carboxamide?
The canonical SMILES for N-[[1-(2-chlorophenyl)cyclopropyl]methyl]-3-(1-ethyl-3,5-dimethylpyrazol-4-yl)-1H-pyrazole-5-carboxamide is CCn1nc(C)c(-c2cc(C(=O)NCC3(c4ccccc4Cl)CC3)[nH]n2)c1C.
What is the InChIKey of N-[[1-(2-chlorophenyl)cyclopropyl]methyl]-3-(1-ethyl-3,5-dimethylpyrazol-4-yl)-1H-pyrazole-5-carboxamide?
The InChIKey is RJIKMTQHWJLMCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24ClN5O/c1-4-27-14(3)19(13(2)26-27)17-11-18(25-24-17)20(28)23-12-21(9-10-21)15-7-5-6-8-16(15)22/h5-8,11H,4,9-10,12H2,1-3H3,(H,23,28)(H,24,25).
What are the key properties of N-[[1-(2-chlorophenyl)cyclopropyl]methyl]-3-(1-ethyl-3,5-dimethylpyrazol-4-yl)-1H-pyrazole-5-carboxamide?
N-[[1-(2-chlorophenyl)cyclopropyl]methyl]-3-(1-ethyl-3,5-dimethylpyrazol-4-yl)-1H-pyrazole-5-carboxamide has a molecular weight of 397.91 g/mol, XLogP of 4.02, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-(2-chlorophenyl)cyclopropyl]methyl]-3-(1-ethyl-3,5-dimethylpyrazol-4-yl)-1H-pyrazole-5-carboxamide is sourced from PubChem (CID 46977654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).