1-[(1S)-1-cyclohexa-1,5-dien-1-ylethyl]-3-N-methyl-5-N-(2-pyridin-4-ylethyl)pyrazole-3,5-dicarboxamide

C21H25N5O2 — CID 167262428

IUPAC1-[(1S)-1-cyclohexa-1,5-dien-1-ylethyl]-3-N-methyl-5-N-(2-pyridin-4-ylethyl)pyrazole-3,5-dicarboxamide
SMILESCNC(=O)c1cc(C(=O)NCCc2ccncc2)n([C@@H](C)C2=CCCC=C2)n1
InChIInChI=1S/C21H25N5O2/c1-15(17-6-4-3-5-7-17)26-19(14-18(25-26)20(27)22-2)21(28)24-13-10-16-8-11-23-12-9-16/h4,6-9,11-12,14-15H,3,5,10,13H2,1-2H3,(H,22,27)(H,24,28)/t15-/m0/s1
InChIKeyZDNRHTSVVJGVOH-HNNXBMFYSA-N
MW379.46 g/mol
LogP2.45
Rot. Bonds7

About 1-[(1S)-1-cyclohexa-1,5-dien-1-ylethyl]-3-N-methyl-5-N-(2-pyridin-4-ylethyl)pyrazole-3,5-dicarboxamide

1-[(1S)-1-cyclohexa-1,5-dien-1-ylethyl]-3-N-methyl-5-N-(2-pyridin-4-ylethyl)pyrazole-3,5-dicarboxamide (PubChem CID 167262428) has the molecular formula C21H25N5O2 and a molecular weight of 379.46 g/mol. Its IUPAC name is 1-[(1S)-1-cyclohexa-1,5-dien-1-ylethyl]-3-N-methyl-5-N-(2-pyridin-4-ylethyl)pyrazole-3,5-dicarboxamide.

Molecular Properties

Compound Name1-[(1S)-1-cyclohexa-1,5-dien-1-ylethyl]-3-N-methyl-5-N-(2-pyridin-4-ylethyl)pyrazole-3,5-dicarboxamide
PubChem CID167262428
Molecular FormulaC21H25N5O2
Molecular Weight379.46 g/mol
Exact Mass379.20
IUPAC Name1-[(1S)-1-cyclohexa-1,5-dien-1-ylethyl]-3-N-methyl-5-N-(2-pyridin-4-ylethyl)pyrazole-3,5-dicarboxamide
SMILESCNC(=O)c1cc(C(=O)NCCc2ccncc2)n([C@@H](C)C2=CCCC=C2)n1
InChIInChI=1S/C21H25N5O2/c1-15(17-6-4-3-5-7-17)26-19(14-18(25-26)20(27)22-2)21(28)24-13-10-16-8-11-23-12-9-16/h4,6-9,11-12,14-15H,3,5,10,13H2,1-2H3,(H,22,27)(H,24,28)/t15-/m0/s1
InChIKeyZDNRHTSVVJGVOH-HNNXBMFYSA-N
XLogP2.45
TPSA88.91 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.46
LogP ≤ 52.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

1H-Pyrazole, 3,5-dimethyl-1-(4-pyridinylcarbonyl)-
CID 645025
3-Ethyl-4-methyl-N'-(4-pyridinylmethylene)-1H-pyrazole-5-carbohydrazide
CID 6872295
2-(pyridin-4-yl)-6,7-dihydropyrazolo[1,5-a]pyrazin-4(5H)-one
CID 25190898
N5-cyclopropyl-N3-methyl-1-(phenylmethyl)pyrazole-3,5-dicarboxamide
CID 135319024
1-methyl-N'-(4-pyridinylmethylene)-1H-pyrazole-3-carbohydrazide
CID 5412145
3-methyl-N'-(4-pyridinylmethylene)-1H-pyrazole-5-carbohydrazide
CID 6871425
N-[(1-ethyl-1H-pyrazol-4-yl)methyl]pyridine-3-carboxamide
CID 831914
Kdoam-28
CID 126961672
Kdoam-29
CID 126961673
2-benzyl-N-cyclopropyl-6-(1-methyl-1H-1,2,3-triazol-4-yl)isonicotinamide
CID 155818571
4-(3,5-dimethyl-1H-pyrazol-1-yl)-N-(3-pyridinyl)benzamide
CID 826943
4-chloro-1,3-dimethyl-N'-(4-pyridinylmethylene)-1H-pyrazole-5-carbohydrazide
CID 5410826

Frequently Asked Questions

What is the IUPAC name of 1-[(1S)-1-cyclohexa-1,5-dien-1-ylethyl]-3-N-methyl-5-N-(2-pyridin-4-ylethyl)pyrazole-3,5-dicarboxamide?
The IUPAC name of 1-[(1S)-1-cyclohexa-1,5-dien-1-ylethyl]-3-N-methyl-5-N-(2-pyridin-4-ylethyl)pyrazole-3,5-dicarboxamide (CID 167262428) is 1-[(1S)-1-cyclohexa-1,5-dien-1-ylethyl]-3-N-methyl-5-N-(2-pyridin-4-ylethyl)pyrazole-3,5-dicarboxamide.
What is the SMILES notation for 1-[(1S)-1-cyclohexa-1,5-dien-1-ylethyl]-3-N-methyl-5-N-(2-pyridin-4-ylethyl)pyrazole-3,5-dicarboxamide?
The canonical SMILES for 1-[(1S)-1-cyclohexa-1,5-dien-1-ylethyl]-3-N-methyl-5-N-(2-pyridin-4-ylethyl)pyrazole-3,5-dicarboxamide is CNC(=O)c1cc(C(=O)NCCc2ccncc2)n([C@@H](C)C2=CCCC=C2)n1.
What is the InChIKey of 1-[(1S)-1-cyclohexa-1,5-dien-1-ylethyl]-3-N-methyl-5-N-(2-pyridin-4-ylethyl)pyrazole-3,5-dicarboxamide?
The InChIKey is ZDNRHTSVVJGVOH-HNNXBMFYSA-N. The full InChI is InChI=1S/C21H25N5O2/c1-15(17-6-4-3-5-7-17)26-19(14-18(25-26)20(27)22-2)21(28)24-13-10-16-8-11-23-12-9-16/h4,6-9,11-12,14-15H,3,5,10,13H2,1-2H3,(H,22,27)(H,24,28)/t15-/m0/s1.
What are the key properties of 1-[(1S)-1-cyclohexa-1,5-dien-1-ylethyl]-3-N-methyl-5-N-(2-pyridin-4-ylethyl)pyrazole-3,5-dicarboxamide?
1-[(1S)-1-cyclohexa-1,5-dien-1-ylethyl]-3-N-methyl-5-N-(2-pyridin-4-ylethyl)pyrazole-3,5-dicarboxamide has a molecular weight of 379.46 g/mol, XLogP of 2.45, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S)-1-cyclohexa-1,5-dien-1-ylethyl]-3-N-methyl-5-N-(2-pyridin-4-ylethyl)pyrazole-3,5-dicarboxamide is sourced from PubChem (CID 167262428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).