N-[(2S)-1-[3-(3-chloro-4-cyanophenyl)pyrazol-1-yl]propan-2-yl]-1,4,6,7-tetrahydropyrano[4,3-c]pyrazole-3-carboxamide

C20H19ClN6O2 — CID 70656002

IUPACN-[(2S)-1-[3-(3-chloro-4-cyanophenyl)pyrazol-1-yl]propan-2-yl]-1,4,6,7-tetrahydropyrano[4,3-c]pyrazole-3-carboxamide
SMILESC[C@@H](Cn1ccc(-c2ccc(C#N)c(Cl)c2)n1)NC(=O)c1n[nH]c2c1COCC2
InChIInChI=1S/C20H19ClN6O2/c1-12(23-20(28)19-15-11-29-7-5-18(15)24-25-19)10-27-6-4-17(26-27)13-2-3-14(9-22)16(21)8-13/h2-4,6,8,12H,5,7,10-11H2,1H3,(H,23,28)(H,24,25)/t12-/m0/s1
InChIKeyRLNBCGNLCGLNTJ-LBPRGKRZSA-N
MW410.87 g/mol
LogP2.69
Rot. Bonds5

About N-[(2S)-1-[3-(3-chloro-4-cyanophenyl)pyrazol-1-yl]propan-2-yl]-1,4,6,7-tetrahydropyrano[4,3-c]pyrazole-3-carboxamide

N-[(2S)-1-[3-(3-chloro-4-cyanophenyl)pyrazol-1-yl]propan-2-yl]-1,4,6,7-tetrahydropyrano[4,3-c]pyrazole-3-carboxamide (PubChem CID 70656002) 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]propan-2-yl]-1,4,6,7-tetrahydropyrano[4,3-c]pyrazole-3-carboxamide.

Molecular Properties

Compound NameN-[(2S)-1-[3-(3-chloro-4-cyanophenyl)pyrazol-1-yl]propan-2-yl]-1,4,6,7-tetrahydropyrano[4,3-c]pyrazole-3-carboxamide
PubChem CID70656002
Molecular FormulaC20H19ClN6O2
Molecular Weight410.87 g/mol
Exact Mass410.13
IUPAC NameN-[(2S)-1-[3-(3-chloro-4-cyanophenyl)pyrazol-1-yl]propan-2-yl]-1,4,6,7-tetrahydropyrano[4,3-c]pyrazole-3-carboxamide
SMILESC[C@@H](Cn1ccc(-c2ccc(C#N)c(Cl)c2)n1)NC(=O)c1n[nH]c2c1COCC2
InChIInChI=1S/C20H19ClN6O2/c1-12(23-20(28)19-15-11-29-7-5-18(15)24-25-19)10-27-6-4-17(26-27)13-2-3-14(9-22)16(21)8-13/h2-4,6,8,12H,5,7,10-11H2,1H3,(H,23,28)(H,24,25)/t12-/m0/s1
InChIKeyRLNBCGNLCGLNTJ-LBPRGKRZSA-N
XLogP2.69
TPSA108.62 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.87
LogP ≤ 52.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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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]-1,4,6,7-tetrahydropyrano[4,3-c]pyrazole-3-carboxamide?
The IUPAC name of N-[(2S)-1-[3-(3-chloro-4-cyanophenyl)pyrazol-1-yl]propan-2-yl]-1,4,6,7-tetrahydropyrano[4,3-c]pyrazole-3-carboxamide (CID 70656002) is N-[(2S)-1-[3-(3-chloro-4-cyanophenyl)pyrazol-1-yl]propan-2-yl]-1,4,6,7-tetrahydropyrano[4,3-c]pyrazole-3-carboxamide.
What is the SMILES notation for N-[(2S)-1-[3-(3-chloro-4-cyanophenyl)pyrazol-1-yl]propan-2-yl]-1,4,6,7-tetrahydropyrano[4,3-c]pyrazole-3-carboxamide?
The canonical SMILES for N-[(2S)-1-[3-(3-chloro-4-cyanophenyl)pyrazol-1-yl]propan-2-yl]-1,4,6,7-tetrahydropyrano[4,3-c]pyrazole-3-carboxamide is C[C@@H](Cn1ccc(-c2ccc(C#N)c(Cl)c2)n1)NC(=O)c1n[nH]c2c1COCC2.
What is the InChIKey of N-[(2S)-1-[3-(3-chloro-4-cyanophenyl)pyrazol-1-yl]propan-2-yl]-1,4,6,7-tetrahydropyrano[4,3-c]pyrazole-3-carboxamide?
The InChIKey is RLNBCGNLCGLNTJ-LBPRGKRZSA-N. The full InChI is InChI=1S/C20H19ClN6O2/c1-12(23-20(28)19-15-11-29-7-5-18(15)24-25-19)10-27-6-4-17(26-27)13-2-3-14(9-22)16(21)8-13/h2-4,6,8,12H,5,7,10-11H2,1H3,(H,23,28)(H,24,25)/t12-/m0/s1.
What are the key properties of N-[(2S)-1-[3-(3-chloro-4-cyanophenyl)pyrazol-1-yl]propan-2-yl]-1,4,6,7-tetrahydropyrano[4,3-c]pyrazole-3-carboxamide?
N-[(2S)-1-[3-(3-chloro-4-cyanophenyl)pyrazol-1-yl]propan-2-yl]-1,4,6,7-tetrahydropyrano[4,3-c]pyrazole-3-carboxamide has a molecular weight of 410.87 g/mol, XLogP of 2.69, 5 rotatable bonds, 2 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]propan-2-yl]-1,4,6,7-tetrahydropyrano[4,3-c]pyrazole-3-carboxamide is sourced from PubChem (CID 70656002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).