N-[(3S)-3-(4-chloropyrazol-1-yl)pentyl]-3-methyl-1-phenylthieno[3,2-d]pyrazole-5-carboxamide

C21H22ClN5OS — CID 51854821

IUPACN-[(3S)-3-(4-chloropyrazol-1-yl)pentyl]-3-methyl-1-phenylthieno[3,2-d]pyrazole-5-carboxamide
SMILESCC[C@@H](CCNC(=O)c1cc2c(C)nn(-c3ccccc3)c2s1)n1cc(Cl)cn1
InChIInChI=1S/C21H22ClN5OS/c1-3-16(26-13-15(22)12-24-26)9-10-23-20(28)19-11-18-14(2)25-27(21(18)29-19)17-7-5-4-6-8-17/h4-8,11-13,16H,3,9-10H2,1-2H3,(H,23,28)/t16-/m0/s1
InChIKeyAYJBCJVNGZQJOB-INIZCTEOSA-N
MW427.96 g/mol
LogP5.02
Rot. Bonds7

About N-[(3S)-3-(4-chloropyrazol-1-yl)pentyl]-3-methyl-1-phenylthieno[3,2-d]pyrazole-5-carboxamide

N-[(3S)-3-(4-chloropyrazol-1-yl)pentyl]-3-methyl-1-phenylthieno[3,2-d]pyrazole-5-carboxamide (PubChem CID 51854821) has the molecular formula C21H22ClN5OS and a molecular weight of 427.96 g/mol. Its IUPAC name is N-[(3S)-3-(4-chloropyrazol-1-yl)pentyl]-3-methyl-1-phenylthieno[3,2-d]pyrazole-5-carboxamide.

Molecular Properties

Compound NameN-[(3S)-3-(4-chloropyrazol-1-yl)pentyl]-3-methyl-1-phenylthieno[3,2-d]pyrazole-5-carboxamide
PubChem CID51854821
Molecular FormulaC21H22ClN5OS
Molecular Weight427.96 g/mol
Exact Mass427.12
IUPAC NameN-[(3S)-3-(4-chloropyrazol-1-yl)pentyl]-3-methyl-1-phenylthieno[3,2-d]pyrazole-5-carboxamide
SMILESCC[C@@H](CCNC(=O)c1cc2c(C)nn(-c3ccccc3)c2s1)n1cc(Cl)cn1
InChIInChI=1S/C21H22ClN5OS/c1-3-16(26-13-15(22)12-24-26)9-10-23-20(28)19-11-18-14(2)25-27(21(18)29-19)17-7-5-4-6-8-17/h4-8,11-13,16H,3,9-10H2,1-2H3,(H,23,28)/t16-/m0/s1
InChIKeyAYJBCJVNGZQJOB-INIZCTEOSA-N
XLogP5.02
TPSA64.74 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500427.96
LogP ≤ 55.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[(3S)-3-(4-chloropyrazol-1-yl)pentyl]-3-methyl-1-phenylthieno[3,2-d]pyrazole-5-carboxamide?
The IUPAC name of N-[(3S)-3-(4-chloropyrazol-1-yl)pentyl]-3-methyl-1-phenylthieno[3,2-d]pyrazole-5-carboxamide (CID 51854821) is N-[(3S)-3-(4-chloropyrazol-1-yl)pentyl]-3-methyl-1-phenylthieno[3,2-d]pyrazole-5-carboxamide.
What is the SMILES notation for N-[(3S)-3-(4-chloropyrazol-1-yl)pentyl]-3-methyl-1-phenylthieno[3,2-d]pyrazole-5-carboxamide?
The canonical SMILES for N-[(3S)-3-(4-chloropyrazol-1-yl)pentyl]-3-methyl-1-phenylthieno[3,2-d]pyrazole-5-carboxamide is CC[C@@H](CCNC(=O)c1cc2c(C)nn(-c3ccccc3)c2s1)n1cc(Cl)cn1.
What is the InChIKey of N-[(3S)-3-(4-chloropyrazol-1-yl)pentyl]-3-methyl-1-phenylthieno[3,2-d]pyrazole-5-carboxamide?
The InChIKey is AYJBCJVNGZQJOB-INIZCTEOSA-N. The full InChI is InChI=1S/C21H22ClN5OS/c1-3-16(26-13-15(22)12-24-26)9-10-23-20(28)19-11-18-14(2)25-27(21(18)29-19)17-7-5-4-6-8-17/h4-8,11-13,16H,3,9-10H2,1-2H3,(H,23,28)/t16-/m0/s1.
What are the key properties of N-[(3S)-3-(4-chloropyrazol-1-yl)pentyl]-3-methyl-1-phenylthieno[3,2-d]pyrazole-5-carboxamide?
N-[(3S)-3-(4-chloropyrazol-1-yl)pentyl]-3-methyl-1-phenylthieno[3,2-d]pyrazole-5-carboxamide has a molecular weight of 427.96 g/mol, XLogP of 5.02, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S)-3-(4-chloropyrazol-1-yl)pentyl]-3-methyl-1-phenylthieno[3,2-d]pyrazole-5-carboxamide is sourced from PubChem (CID 51854821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).