(2S,4S)-N-cyclopropyl-1-[3-(4-methoxyphenyl)-1H-pyrazole-5-carbonyl]-4-phenoxypyrrolidine-2-carboxamide

C25H26N4O4 — CID 110198608

IUPAC(2S,4S)-N-cyclopropyl-1-[3-(4-methoxyphenyl)-1H-pyrazole-5-carbonyl]-4-phenoxypyrrolidine-2-carboxamide
SMILESCOc1ccc(-c2cc(C(=O)N3C[C@@H](Oc4ccccc4)C[C@H]3C(=O)NC3CC3)[nH]n2)cc1
InChIInChI=1S/C25H26N4O4/c1-32-18-11-7-16(8-12-18)21-14-22(28-27-21)25(31)29-15-20(33-19-5-3-2-4-6-19)13-23(29)24(30)26-17-9-10-17/h2-8,11-12,14,17,20,23H,9-10,13,15H2,1H3,(H,26,30)(H,27,28)/t20-,23-/m0/s1
InChIKeyNTMROISCPGKBND-REWPJTCUSA-N
MW446.51 g/mol
LogP3.03
Rot. Bonds7

About (2S,4S)-N-cyclopropyl-1-[3-(4-methoxyphenyl)-1H-pyrazole-5-carbonyl]-4-phenoxypyrrolidine-2-carboxamide

(2S,4S)-N-cyclopropyl-1-[3-(4-methoxyphenyl)-1H-pyrazole-5-carbonyl]-4-phenoxypyrrolidine-2-carboxamide (PubChem CID 110198608) has the molecular formula C25H26N4O4 and a molecular weight of 446.51 g/mol. Its IUPAC name is (2S,4S)-N-cyclopropyl-1-[3-(4-methoxyphenyl)-1H-pyrazole-5-carbonyl]-4-phenoxypyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,4S)-N-cyclopropyl-1-[3-(4-methoxyphenyl)-1H-pyrazole-5-carbonyl]-4-phenoxypyrrolidine-2-carboxamide
PubChem CID110198608
Molecular FormulaC25H26N4O4
Molecular Weight446.51 g/mol
Exact Mass446.20
IUPAC Name(2S,4S)-N-cyclopropyl-1-[3-(4-methoxyphenyl)-1H-pyrazole-5-carbonyl]-4-phenoxypyrrolidine-2-carboxamide
SMILESCOc1ccc(-c2cc(C(=O)N3C[C@@H](Oc4ccccc4)C[C@H]3C(=O)NC3CC3)[nH]n2)cc1
InChIInChI=1S/C25H26N4O4/c1-32-18-11-7-16(8-12-18)21-14-22(28-27-21)25(31)29-15-20(33-19-5-3-2-4-6-19)13-23(29)24(30)26-17-9-10-17/h2-8,11-12,14,17,20,23H,9-10,13,15H2,1H3,(H,26,30)(H,27,28)/t20-,23-/m0/s1
InChIKeyNTMROISCPGKBND-REWPJTCUSA-N
XLogP3.03
TPSA96.55 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.51
LogP ≤ 53.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2S,4S)-N-cyclopropyl-1-[3-(4-methoxyphenyl)-1H-pyrazole-5-carbonyl]-4-phenoxypyrrolidine-2-carboxamide?
The IUPAC name of (2S,4S)-N-cyclopropyl-1-[3-(4-methoxyphenyl)-1H-pyrazole-5-carbonyl]-4-phenoxypyrrolidine-2-carboxamide (CID 110198608) is (2S,4S)-N-cyclopropyl-1-[3-(4-methoxyphenyl)-1H-pyrazole-5-carbonyl]-4-phenoxypyrrolidine-2-carboxamide.
What is the SMILES notation for (2S,4S)-N-cyclopropyl-1-[3-(4-methoxyphenyl)-1H-pyrazole-5-carbonyl]-4-phenoxypyrrolidine-2-carboxamide?
The canonical SMILES for (2S,4S)-N-cyclopropyl-1-[3-(4-methoxyphenyl)-1H-pyrazole-5-carbonyl]-4-phenoxypyrrolidine-2-carboxamide is COc1ccc(-c2cc(C(=O)N3C[C@@H](Oc4ccccc4)C[C@H]3C(=O)NC3CC3)[nH]n2)cc1.
What is the InChIKey of (2S,4S)-N-cyclopropyl-1-[3-(4-methoxyphenyl)-1H-pyrazole-5-carbonyl]-4-phenoxypyrrolidine-2-carboxamide?
The InChIKey is NTMROISCPGKBND-REWPJTCUSA-N. The full InChI is InChI=1S/C25H26N4O4/c1-32-18-11-7-16(8-12-18)21-14-22(28-27-21)25(31)29-15-20(33-19-5-3-2-4-6-19)13-23(29)24(30)26-17-9-10-17/h2-8,11-12,14,17,20,23H,9-10,13,15H2,1H3,(H,26,30)(H,27,28)/t20-,23-/m0/s1.
What are the key properties of (2S,4S)-N-cyclopropyl-1-[3-(4-methoxyphenyl)-1H-pyrazole-5-carbonyl]-4-phenoxypyrrolidine-2-carboxamide?
(2S,4S)-N-cyclopropyl-1-[3-(4-methoxyphenyl)-1H-pyrazole-5-carbonyl]-4-phenoxypyrrolidine-2-carboxamide has a molecular weight of 446.51 g/mol, XLogP of 3.03, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4S)-N-cyclopropyl-1-[3-(4-methoxyphenyl)-1H-pyrazole-5-carbonyl]-4-phenoxypyrrolidine-2-carboxamide is sourced from PubChem (CID 110198608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).