(3R,4S)-N-[5-chloro-2-(propan-2-ylcarbamoyl)phenyl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide

C19H24ClN5O2 — CID 120922771

IUPAC(3R,4S)-N-[5-chloro-2-(propan-2-ylcarbamoyl)phenyl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide
SMILESCC(C)NC(=O)c1ccc(Cl)cc1NC(=O)[C@H]1CNC[C@@H]1c1cnn(C)c1
InChIInChI=1S/C19H24ClN5O2/c1-11(2)23-18(26)14-5-4-13(20)6-17(14)24-19(27)16-9-21-8-15(16)12-7-22-25(3)10-12/h4-7,10-11,15-16,21H,8-9H2,1-3H3,(H,23,26)(H,24,27)/t15-,16+/m1/s1
InChIKeyCOPSKXVJGTWROA-CVEARBPZSA-N
MW389.89 g/mol
LogP2.15
Rot. Bonds5

About (3R,4S)-N-[5-chloro-2-(propan-2-ylcarbamoyl)phenyl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide

(3R,4S)-N-[5-chloro-2-(propan-2-ylcarbamoyl)phenyl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide (PubChem CID 120922771) has the molecular formula C19H24ClN5O2 and a molecular weight of 389.89 g/mol. Its IUPAC name is (3R,4S)-N-[5-chloro-2-(propan-2-ylcarbamoyl)phenyl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide.

Molecular Properties

Compound Name(3R,4S)-N-[5-chloro-2-(propan-2-ylcarbamoyl)phenyl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide
PubChem CID120922771
Molecular FormulaC19H24ClN5O2
Molecular Weight389.89 g/mol
Exact Mass389.16
IUPAC Name(3R,4S)-N-[5-chloro-2-(propan-2-ylcarbamoyl)phenyl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide
SMILESCC(C)NC(=O)c1ccc(Cl)cc1NC(=O)[C@H]1CNC[C@@H]1c1cnn(C)c1
InChIInChI=1S/C19H24ClN5O2/c1-11(2)23-18(26)14-5-4-13(20)6-17(14)24-19(27)16-9-21-8-15(16)12-7-22-25(3)10-12/h4-7,10-11,15-16,21H,8-9H2,1-3H3,(H,23,26)(H,24,27)/t15-,16+/m1/s1
InChIKeyCOPSKXVJGTWROA-CVEARBPZSA-N
XLogP2.15
TPSA88.05 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.89
LogP ≤ 52.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (3R,4S)-N-[5-chloro-2-(propan-2-ylcarbamoyl)phenyl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide?
The IUPAC name of (3R,4S)-N-[5-chloro-2-(propan-2-ylcarbamoyl)phenyl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide (CID 120922771) is (3R,4S)-N-[5-chloro-2-(propan-2-ylcarbamoyl)phenyl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide.
What is the SMILES notation for (3R,4S)-N-[5-chloro-2-(propan-2-ylcarbamoyl)phenyl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide?
The canonical SMILES for (3R,4S)-N-[5-chloro-2-(propan-2-ylcarbamoyl)phenyl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide is CC(C)NC(=O)c1ccc(Cl)cc1NC(=O)[C@H]1CNC[C@@H]1c1cnn(C)c1.
What is the InChIKey of (3R,4S)-N-[5-chloro-2-(propan-2-ylcarbamoyl)phenyl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide?
The InChIKey is COPSKXVJGTWROA-CVEARBPZSA-N. The full InChI is InChI=1S/C19H24ClN5O2/c1-11(2)23-18(26)14-5-4-13(20)6-17(14)24-19(27)16-9-21-8-15(16)12-7-22-25(3)10-12/h4-7,10-11,15-16,21H,8-9H2,1-3H3,(H,23,26)(H,24,27)/t15-,16+/m1/s1.
What are the key properties of (3R,4S)-N-[5-chloro-2-(propan-2-ylcarbamoyl)phenyl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide?
(3R,4S)-N-[5-chloro-2-(propan-2-ylcarbamoyl)phenyl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide has a molecular weight of 389.89 g/mol, XLogP of 2.15, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S)-N-[5-chloro-2-(propan-2-ylcarbamoyl)phenyl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide is sourced from PubChem (CID 120922771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).