N-[(2S)-1-[3-(3-chloro-4-cyanophenyl)pyrazol-1-yl]but-3-en-2-yl]-5-(1-hydroxyethyl)-1H-pyrazole-3-carboxamide

C20H19ClN6O2 — CID 153337455

IUPACN-[(2S)-1-[3-(3-chloro-4-cyanophenyl)pyrazol-1-yl]but-3-en-2-yl]-5-(1-hydroxyethyl)-1H-pyrazole-3-carboxamide
SMILESC=C[C@@H](Cn1ccc(-c2ccc(C#N)c(Cl)c2)n1)NC(=O)c1cc(C(C)O)[nH]n1
InChIInChI=1S/C20H19ClN6O2/c1-3-15(23-20(29)19-9-18(12(2)28)24-25-19)11-27-7-6-17(26-27)13-4-5-14(10-22)16(21)8-13/h3-9,12,15,28H,1,11H2,2H3,(H,23,29)(H,24,25)/t12?,15-/m0/s1
InChIKeyVIVBQLJTHAUWNP-CVRLYYSRSA-N
MW410.87 g/mol
LogP2.84
Rot. Bonds7

About N-[(2S)-1-[3-(3-chloro-4-cyanophenyl)pyrazol-1-yl]but-3-en-2-yl]-5-(1-hydroxyethyl)-1H-pyrazole-3-carboxamide

N-[(2S)-1-[3-(3-chloro-4-cyanophenyl)pyrazol-1-yl]but-3-en-2-yl]-5-(1-hydroxyethyl)-1H-pyrazole-3-carboxamide (PubChem CID 153337455) has the molecular formula C20H19ClN6O2 and a molecular weight of 410.87 g/mol. Its IUPAC name is N-[(2S)-1-[3-(3-chloro-4-cyanophenyl)pyrazol-1-yl]but-3-en-2-yl]-5-(1-hydroxyethyl)-1H-pyrazole-3-carboxamide.

Molecular Properties

Compound NameN-[(2S)-1-[3-(3-chloro-4-cyanophenyl)pyrazol-1-yl]but-3-en-2-yl]-5-(1-hydroxyethyl)-1H-pyrazole-3-carboxamide
PubChem CID153337455
Molecular FormulaC20H19ClN6O2
Molecular Weight410.87 g/mol
Exact Mass410.13
IUPAC NameN-[(2S)-1-[3-(3-chloro-4-cyanophenyl)pyrazol-1-yl]but-3-en-2-yl]-5-(1-hydroxyethyl)-1H-pyrazole-3-carboxamide
SMILESC=C[C@@H](Cn1ccc(-c2ccc(C#N)c(Cl)c2)n1)NC(=O)c1cc(C(C)O)[nH]n1
InChIInChI=1S/C20H19ClN6O2/c1-3-15(23-20(29)19-9-18(12(2)28)24-25-19)11-27-7-6-17(26-27)13-4-5-14(10-22)16(21)8-13/h3-9,12,15,28H,1,11H2,2H3,(H,23,29)(H,24,25)/t12?,15-/m0/s1
InChIKeyVIVBQLJTHAUWNP-CVRLYYSRSA-N
XLogP2.84
TPSA119.62 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.87
LogP ≤ 52.84
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

N-[(2S)-1-[3-(3-chloro-4-cyanophenyl)pyrazol-1-yl]propan-2-yl]-5-(1-hydroxyethyl)-1H-pyrazole-3-carboxamide
CID 67171867
N-[(2S)-1-[3-(3-chloro-4-cyanophenyl)pyrazol-1-yl]propan-2-yl]-5-propan-2-yl-1H-pyrazole-3-carboxamide
CID 70656076
N-[1-[3-(4-cyano-3-iodophenyl)pyrazol-1-yl]propan-2-yl]-5-[(1S)-1-hydroxyethyl]-1H-pyrazole-3-carboxamide
CID 123852248
N-[1-[3-(3-chloro-4-cyano-5-fluorophenyl)pyrazol-1-yl]propan-2-yl]-5-[(1S)-1-hydroxyethyl]-1H-pyrazole-3-carboxamide
CID 123171666
3-benzoyl-N-[(2S)-1-[3-(3-chloro-4-cyanophenyl)pyrazol-1-yl]propan-2-yl]-1H-pyrazole-5-carboxamide
CID 162691717
N-[(2S)-1-[3-(3-chloro-4-cyanophenyl)pyrazol-1-yl]propan-2-yl]pyridine-2-carboxamide
CID 70656387
5-chloro-N-[1-[3-(3-chloro-4-cyanophenyl)pyrazol-1-yl]propan-2-yl]pyrazine-2-carboxamide
CID 77147129
N-[1-[3-(3-chloro-4-cyanophenyl)pyrazol-1-yl]propan-2-yl]-5-propan-2-yl-1,2-oxazole-3-carboxamide
CID 70656026
2-bromo-N-[1-[3-(3-chloro-4-cyanophenyl)pyrazol-1-yl]propan-2-yl]-1,3-thiazole-4-carboxamide
CID 70656082
N-[(2S)-1-[3-(3-chloro-4-cyanophenyl)pyrazol-1-yl]propan-2-yl]-3-(4-methylphenyl)-1H-pyrazole-5-carboxamide
CID 162691732
4-acetyl-N-[(2S)-1-[3-(3-chloro-4-cyanophenyl)pyrazol-1-yl]propan-2-yl]benzamide
CID 155550080
N-[(2S)-1-[3-(3-chloro-4-cyanophenyl)pyrazol-1-yl]propan-2-yl]-5-(hydroxymethyl)-1,2-oxazole-3-carboxamide
CID 70657098

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-[3-(3-chloro-4-cyanophenyl)pyrazol-1-yl]but-3-en-2-yl]-5-(1-hydroxyethyl)-1H-pyrazole-3-carboxamide?
The IUPAC name of N-[(2S)-1-[3-(3-chloro-4-cyanophenyl)pyrazol-1-yl]but-3-en-2-yl]-5-(1-hydroxyethyl)-1H-pyrazole-3-carboxamide (CID 153337455) is N-[(2S)-1-[3-(3-chloro-4-cyanophenyl)pyrazol-1-yl]but-3-en-2-yl]-5-(1-hydroxyethyl)-1H-pyrazole-3-carboxamide.
What is the SMILES notation for N-[(2S)-1-[3-(3-chloro-4-cyanophenyl)pyrazol-1-yl]but-3-en-2-yl]-5-(1-hydroxyethyl)-1H-pyrazole-3-carboxamide?
The canonical SMILES for N-[(2S)-1-[3-(3-chloro-4-cyanophenyl)pyrazol-1-yl]but-3-en-2-yl]-5-(1-hydroxyethyl)-1H-pyrazole-3-carboxamide is C=C[C@@H](Cn1ccc(-c2ccc(C#N)c(Cl)c2)n1)NC(=O)c1cc(C(C)O)[nH]n1.
What is the InChIKey of N-[(2S)-1-[3-(3-chloro-4-cyanophenyl)pyrazol-1-yl]but-3-en-2-yl]-5-(1-hydroxyethyl)-1H-pyrazole-3-carboxamide?
The InChIKey is VIVBQLJTHAUWNP-CVRLYYSRSA-N. The full InChI is InChI=1S/C20H19ClN6O2/c1-3-15(23-20(29)19-9-18(12(2)28)24-25-19)11-27-7-6-17(26-27)13-4-5-14(10-22)16(21)8-13/h3-9,12,15,28H,1,11H2,2H3,(H,23,29)(H,24,25)/t12?,15-/m0/s1.
What are the key properties of N-[(2S)-1-[3-(3-chloro-4-cyanophenyl)pyrazol-1-yl]but-3-en-2-yl]-5-(1-hydroxyethyl)-1H-pyrazole-3-carboxamide?
N-[(2S)-1-[3-(3-chloro-4-cyanophenyl)pyrazol-1-yl]but-3-en-2-yl]-5-(1-hydroxyethyl)-1H-pyrazole-3-carboxamide has a molecular weight of 410.87 g/mol, XLogP of 2.84, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-[3-(3-chloro-4-cyanophenyl)pyrazol-1-yl]but-3-en-2-yl]-5-(1-hydroxyethyl)-1H-pyrazole-3-carboxamide is sourced from PubChem (CID 153337455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).