3-anilino-1-[1-[(5-chloro-2-methylphenyl)carbamoyl]-3-(cyanomethyl)azetidin-3-yl]pyrazole-4-carboxamide

C23H22ClN7O2 — CID 89462654

IUPAC3-anilino-1-[1-[(5-chloro-2-methylphenyl)carbamoyl]-3-(cyanomethyl)azetidin-3-yl]pyrazole-4-carboxamide
SMILESCc1ccc(Cl)cc1NC(=O)N1CC(CC#N)(n2cc(C(N)=O)c(Nc3ccccc3)n2)C1
InChIInChI=1S/C23H22ClN7O2/c1-15-7-8-16(24)11-19(15)28-22(33)30-13-23(14-30,9-10-25)31-12-18(20(26)32)21(29-31)27-17-5-3-2-4-6-17/h2-8,11-12H,9,13-14H2,1H3,(H2,26,32)(H,27,29)(H,28,33)
InChIKeyLSFFKYWZBAYYBQ-UHFFFAOYSA-N
MW463.93 g/mol
LogP3.84
Rot. Bonds6

About 3-anilino-1-[1-[(5-chloro-2-methylphenyl)carbamoyl]-3-(cyanomethyl)azetidin-3-yl]pyrazole-4-carboxamide

3-anilino-1-[1-[(5-chloro-2-methylphenyl)carbamoyl]-3-(cyanomethyl)azetidin-3-yl]pyrazole-4-carboxamide (PubChem CID 89462654) has the molecular formula C23H22ClN7O2 and a molecular weight of 463.93 g/mol. Its IUPAC name is 3-anilino-1-[1-[(5-chloro-2-methylphenyl)carbamoyl]-3-(cyanomethyl)azetidin-3-yl]pyrazole-4-carboxamide.

Molecular Properties

Compound Name3-anilino-1-[1-[(5-chloro-2-methylphenyl)carbamoyl]-3-(cyanomethyl)azetidin-3-yl]pyrazole-4-carboxamide
PubChem CID89462654
Molecular FormulaC23H22ClN7O2
Molecular Weight463.93 g/mol
Exact Mass463.15
IUPAC Name3-anilino-1-[1-[(5-chloro-2-methylphenyl)carbamoyl]-3-(cyanomethyl)azetidin-3-yl]pyrazole-4-carboxamide
SMILESCc1ccc(Cl)cc1NC(=O)N1CC(CC#N)(n2cc(C(N)=O)c(Nc3ccccc3)n2)C1
InChIInChI=1S/C23H22ClN7O2/c1-15-7-8-16(24)11-19(15)28-22(33)30-13-23(14-30,9-10-25)31-12-18(20(26)32)21(29-31)27-17-5-3-2-4-6-17/h2-8,11-12H,9,13-14H2,1H3,(H2,26,32)(H,27,29)(H,28,33)
InChIKeyLSFFKYWZBAYYBQ-UHFFFAOYSA-N
XLogP3.84
TPSA129.07 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.93
LogP ≤ 53.84
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-anilino-1-[1-[(5-chloro-2-methylphenyl)carbamoyl]-3-(cyanomethyl)azetidin-3-yl]pyrazole-4-carboxamide?
The IUPAC name of 3-anilino-1-[1-[(5-chloro-2-methylphenyl)carbamoyl]-3-(cyanomethyl)azetidin-3-yl]pyrazole-4-carboxamide (CID 89462654) is 3-anilino-1-[1-[(5-chloro-2-methylphenyl)carbamoyl]-3-(cyanomethyl)azetidin-3-yl]pyrazole-4-carboxamide.
What is the SMILES notation for 3-anilino-1-[1-[(5-chloro-2-methylphenyl)carbamoyl]-3-(cyanomethyl)azetidin-3-yl]pyrazole-4-carboxamide?
The canonical SMILES for 3-anilino-1-[1-[(5-chloro-2-methylphenyl)carbamoyl]-3-(cyanomethyl)azetidin-3-yl]pyrazole-4-carboxamide is Cc1ccc(Cl)cc1NC(=O)N1CC(CC#N)(n2cc(C(N)=O)c(Nc3ccccc3)n2)C1.
What is the InChIKey of 3-anilino-1-[1-[(5-chloro-2-methylphenyl)carbamoyl]-3-(cyanomethyl)azetidin-3-yl]pyrazole-4-carboxamide?
The InChIKey is LSFFKYWZBAYYBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22ClN7O2/c1-15-7-8-16(24)11-19(15)28-22(33)30-13-23(14-30,9-10-25)31-12-18(20(26)32)21(29-31)27-17-5-3-2-4-6-17/h2-8,11-12H,9,13-14H2,1H3,(H2,26,32)(H,27,29)(H,28,33).
What are the key properties of 3-anilino-1-[1-[(5-chloro-2-methylphenyl)carbamoyl]-3-(cyanomethyl)azetidin-3-yl]pyrazole-4-carboxamide?
3-anilino-1-[1-[(5-chloro-2-methylphenyl)carbamoyl]-3-(cyanomethyl)azetidin-3-yl]pyrazole-4-carboxamide has a molecular weight of 463.93 g/mol, XLogP of 3.84, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-anilino-1-[1-[(5-chloro-2-methylphenyl)carbamoyl]-3-(cyanomethyl)azetidin-3-yl]pyrazole-4-carboxamide is sourced from PubChem (CID 89462654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).