(3S,4R)-3-acetamido-4-(2-methylpyrazol-3-yl)-N-[(1-propan-2-ylpyrazol-3-yl)methyl]pyrrolidine-1-carboxamide

C18H27N7O2 — CID 164635436

IUPAC(3S,4R)-3-acetamido-4-(2-methylpyrazol-3-yl)-N-[(1-propan-2-ylpyrazol-3-yl)methyl]pyrrolidine-1-carboxamide
SMILESCC(=O)N[C@@H]1CN(C(=O)NCc2ccn(C(C)C)n2)C[C@H]1c1ccnn1C
InChIInChI=1S/C18H27N7O2/c1-12(2)25-8-6-14(22-25)9-19-18(27)24-10-15(16(11-24)21-13(3)26)17-5-7-20-23(17)4/h5-8,12,15-16H,9-11H2,1-4H3,(H,19,27)(H,21,26)/t15-,16-/m1/s1
InChIKeyNRVYCQIUFZQFGW-HZPDHXFCSA-N
MW373.46 g/mol
LogP1.01
Rot. Bonds5

About (3S,4R)-3-acetamido-4-(2-methylpyrazol-3-yl)-N-[(1-propan-2-ylpyrazol-3-yl)methyl]pyrrolidine-1-carboxamide

(3S,4R)-3-acetamido-4-(2-methylpyrazol-3-yl)-N-[(1-propan-2-ylpyrazol-3-yl)methyl]pyrrolidine-1-carboxamide (PubChem CID 164635436) has the molecular formula C18H27N7O2 and a molecular weight of 373.46 g/mol. Its IUPAC name is (3S,4R)-3-acetamido-4-(2-methylpyrazol-3-yl)-N-[(1-propan-2-ylpyrazol-3-yl)methyl]pyrrolidine-1-carboxamide.

Molecular Properties

Compound Name(3S,4R)-3-acetamido-4-(2-methylpyrazol-3-yl)-N-[(1-propan-2-ylpyrazol-3-yl)methyl]pyrrolidine-1-carboxamide
PubChem CID164635436
Molecular FormulaC18H27N7O2
Molecular Weight373.46 g/mol
Exact Mass373.22
IUPAC Name(3S,4R)-3-acetamido-4-(2-methylpyrazol-3-yl)-N-[(1-propan-2-ylpyrazol-3-yl)methyl]pyrrolidine-1-carboxamide
SMILESCC(=O)N[C@@H]1CN(C(=O)NCc2ccn(C(C)C)n2)C[C@H]1c1ccnn1C
InChIInChI=1S/C18H27N7O2/c1-12(2)25-8-6-14(22-25)9-19-18(27)24-10-15(16(11-24)21-13(3)26)17-5-7-20-23(17)4/h5-8,12,15-16H,9-11H2,1-4H3,(H,19,27)(H,21,26)/t15-,16-/m1/s1
InChIKeyNRVYCQIUFZQFGW-HZPDHXFCSA-N
XLogP1.01
TPSA97.08 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.46
LogP ≤ 51.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (3S,4R)-3-acetamido-4-(2-methylpyrazol-3-yl)-N-[(1-propan-2-ylpyrazol-3-yl)methyl]pyrrolidine-1-carboxamide?
The IUPAC name of (3S,4R)-3-acetamido-4-(2-methylpyrazol-3-yl)-N-[(1-propan-2-ylpyrazol-3-yl)methyl]pyrrolidine-1-carboxamide (CID 164635436) is (3S,4R)-3-acetamido-4-(2-methylpyrazol-3-yl)-N-[(1-propan-2-ylpyrazol-3-yl)methyl]pyrrolidine-1-carboxamide.
What is the SMILES notation for (3S,4R)-3-acetamido-4-(2-methylpyrazol-3-yl)-N-[(1-propan-2-ylpyrazol-3-yl)methyl]pyrrolidine-1-carboxamide?
The canonical SMILES for (3S,4R)-3-acetamido-4-(2-methylpyrazol-3-yl)-N-[(1-propan-2-ylpyrazol-3-yl)methyl]pyrrolidine-1-carboxamide is CC(=O)N[C@@H]1CN(C(=O)NCc2ccn(C(C)C)n2)C[C@H]1c1ccnn1C.
What is the InChIKey of (3S,4R)-3-acetamido-4-(2-methylpyrazol-3-yl)-N-[(1-propan-2-ylpyrazol-3-yl)methyl]pyrrolidine-1-carboxamide?
The InChIKey is NRVYCQIUFZQFGW-HZPDHXFCSA-N. The full InChI is InChI=1S/C18H27N7O2/c1-12(2)25-8-6-14(22-25)9-19-18(27)24-10-15(16(11-24)21-13(3)26)17-5-7-20-23(17)4/h5-8,12,15-16H,9-11H2,1-4H3,(H,19,27)(H,21,26)/t15-,16-/m1/s1.
What are the key properties of (3S,4R)-3-acetamido-4-(2-methylpyrazol-3-yl)-N-[(1-propan-2-ylpyrazol-3-yl)methyl]pyrrolidine-1-carboxamide?
(3S,4R)-3-acetamido-4-(2-methylpyrazol-3-yl)-N-[(1-propan-2-ylpyrazol-3-yl)methyl]pyrrolidine-1-carboxamide has a molecular weight of 373.46 g/mol, XLogP of 1.01, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R)-3-acetamido-4-(2-methylpyrazol-3-yl)-N-[(1-propan-2-ylpyrazol-3-yl)methyl]pyrrolidine-1-carboxamide is sourced from PubChem (CID 164635436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).