N-[(2S)-1-[3-(3-chloro-4-cyanophenyl)pyrazol-1-yl]propan-2-yl]-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide

C21H21ClN6O — CID 70656325

IUPACN-[(2S)-1-[3-(3-chloro-4-cyanophenyl)pyrazol-1-yl]propan-2-yl]-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide
SMILESC[C@@H](Cn1ccc(-c2ccc(C#N)c(Cl)c2)n1)NC(=O)c1n[nH]c2c1CCCC2
InChIInChI=1S/C21H21ClN6O/c1-13(24-21(29)20-16-4-2-3-5-19(16)25-26-20)12-28-9-8-18(27-28)14-6-7-15(11-23)17(22)10-14/h6-10,13H,2-5,12H2,1H3,(H,24,29)(H,25,26)/t13-/m0/s1
InChIKeyKRBCXBZKKDJRMX-ZDUSSCGKSA-N
MW408.89 g/mol
LogP3.50
Rot. Bonds5

About N-[(2S)-1-[3-(3-chloro-4-cyanophenyl)pyrazol-1-yl]propan-2-yl]-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide

N-[(2S)-1-[3-(3-chloro-4-cyanophenyl)pyrazol-1-yl]propan-2-yl]-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide (PubChem CID 70656325) has the molecular formula C21H21ClN6O and a molecular weight of 408.89 g/mol. Its IUPAC name is N-[(2S)-1-[3-(3-chloro-4-cyanophenyl)pyrazol-1-yl]propan-2-yl]-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide.

Molecular Properties

Compound NameN-[(2S)-1-[3-(3-chloro-4-cyanophenyl)pyrazol-1-yl]propan-2-yl]-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide
PubChem CID70656325
Molecular FormulaC21H21ClN6O
Molecular Weight408.89 g/mol
Exact Mass408.15
IUPAC NameN-[(2S)-1-[3-(3-chloro-4-cyanophenyl)pyrazol-1-yl]propan-2-yl]-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide
SMILESC[C@@H](Cn1ccc(-c2ccc(C#N)c(Cl)c2)n1)NC(=O)c1n[nH]c2c1CCCC2
InChIInChI=1S/C21H21ClN6O/c1-13(24-21(29)20-16-4-2-3-5-19(16)25-26-20)12-28-9-8-18(27-28)14-6-7-15(11-23)17(22)10-14/h6-10,13H,2-5,12H2,1H3,(H,24,29)(H,25,26)/t13-/m0/s1
InChIKeyKRBCXBZKKDJRMX-ZDUSSCGKSA-N
XLogP3.50
TPSA99.39 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.89
LogP ≤ 53.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-[3-(3-chloro-4-cyanophenyl)pyrazol-1-yl]propan-2-yl]-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide?
The IUPAC name of N-[(2S)-1-[3-(3-chloro-4-cyanophenyl)pyrazol-1-yl]propan-2-yl]-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide (CID 70656325) is N-[(2S)-1-[3-(3-chloro-4-cyanophenyl)pyrazol-1-yl]propan-2-yl]-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide.
What is the SMILES notation for N-[(2S)-1-[3-(3-chloro-4-cyanophenyl)pyrazol-1-yl]propan-2-yl]-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide?
The canonical SMILES for N-[(2S)-1-[3-(3-chloro-4-cyanophenyl)pyrazol-1-yl]propan-2-yl]-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide is C[C@@H](Cn1ccc(-c2ccc(C#N)c(Cl)c2)n1)NC(=O)c1n[nH]c2c1CCCC2.
What is the InChIKey of N-[(2S)-1-[3-(3-chloro-4-cyanophenyl)pyrazol-1-yl]propan-2-yl]-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide?
The InChIKey is KRBCXBZKKDJRMX-ZDUSSCGKSA-N. The full InChI is InChI=1S/C21H21ClN6O/c1-13(24-21(29)20-16-4-2-3-5-19(16)25-26-20)12-28-9-8-18(27-28)14-6-7-15(11-23)17(22)10-14/h6-10,13H,2-5,12H2,1H3,(H,24,29)(H,25,26)/t13-/m0/s1.
What are the key properties of N-[(2S)-1-[3-(3-chloro-4-cyanophenyl)pyrazol-1-yl]propan-2-yl]-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide?
N-[(2S)-1-[3-(3-chloro-4-cyanophenyl)pyrazol-1-yl]propan-2-yl]-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide has a molecular weight of 408.89 g/mol, XLogP of 3.50, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-[3-(3-chloro-4-cyanophenyl)pyrazol-1-yl]propan-2-yl]-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide is sourced from PubChem (CID 70656325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).