methyl 2-[(3S)-1-[[4-(1H-pyrazol-5-yl)phenyl]carbamoyl]pyrrolidin-3-yl]acetate

C17H20N4O3 — CID 97276550

IUPACmethyl 2-[(3S)-1-[[4-(1H-pyrazol-5-yl)phenyl]carbamoyl]pyrrolidin-3-yl]acetate
SMILESCOC(=O)C[C@@H]1CCN(C(=O)Nc2ccc(-c3ccn[nH]3)cc2)C1
InChIInChI=1S/C17H20N4O3/c1-24-16(22)10-12-7-9-21(11-12)17(23)19-14-4-2-13(3-5-14)15-6-8-18-20-15/h2-6,8,12H,7,9-11H2,1H3,(H,18,20)(H,19,23)/t12-/m0/s1
InChIKeyAOARWDBZBQSISV-LBPRGKRZSA-N
MW328.37 g/mol
LogP2.49
Rot. Bonds4

About methyl 2-[(3S)-1-[[4-(1H-pyrazol-5-yl)phenyl]carbamoyl]pyrrolidin-3-yl]acetate

methyl 2-[(3S)-1-[[4-(1H-pyrazol-5-yl)phenyl]carbamoyl]pyrrolidin-3-yl]acetate (PubChem CID 97276550) has the molecular formula C17H20N4O3 and a molecular weight of 328.37 g/mol. Its IUPAC name is methyl 2-[(3S)-1-[[4-(1H-pyrazol-5-yl)phenyl]carbamoyl]pyrrolidin-3-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[(3S)-1-[[4-(1H-pyrazol-5-yl)phenyl]carbamoyl]pyrrolidin-3-yl]acetate
PubChem CID97276550
Molecular FormulaC17H20N4O3
Molecular Weight328.37 g/mol
Exact Mass328.15
IUPAC Namemethyl 2-[(3S)-1-[[4-(1H-pyrazol-5-yl)phenyl]carbamoyl]pyrrolidin-3-yl]acetate
SMILESCOC(=O)C[C@@H]1CCN(C(=O)Nc2ccc(-c3ccn[nH]3)cc2)C1
InChIInChI=1S/C17H20N4O3/c1-24-16(22)10-12-7-9-21(11-12)17(23)19-14-4-2-13(3-5-14)15-6-8-18-20-15/h2-6,8,12H,7,9-11H2,1H3,(H,18,20)(H,19,23)/t12-/m0/s1
InChIKeyAOARWDBZBQSISV-LBPRGKRZSA-N
XLogP2.49
TPSA87.32 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.37
LogP ≤ 52.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(6S)-6-(hydroxymethyl)-N-[4-(1H-pyrazol-5-yl)phenyl]-1,4-oxazepane-4-carboxamide
CID 97273126
(6R)-6-(hydroxymethyl)-N-[4-(1H-pyrazol-5-yl)phenyl]-1,4-oxazepane-4-carboxamide
CID 97273127
methyl 2-[(3R)-1-(naphthalen-1-ylcarbamoyl)pyrrolidin-3-yl]acetate
CID 97284758
2-(cyclopropylmethoxy)-N-[4-(1H-pyrazol-5-yl)phenyl]acetamide
CID 51081144
3-(hydroxymethyl)-N-(4-methoxyphenyl)pyrrolidine-1-carboxamide
CID 62372910
methyl 2-[1-[(2,3,5-trifluorophenyl)carbamoyl]pyrrolidin-3-yl]acetate
CID 74235650
1-[[5-(methoxymethyl)furan-2-yl]methyl]-N-[4-(1H-pyrazol-5-yl)phenyl]piperidine-3-carboxamide
CID 45229387
(3R)-1-[(4-acetamidophenyl)methyl]-N-[4-(1H-pyrazol-5-yl)phenyl]piperidine-3-carboxamide
CID 42519609
4-methoxy-N-[4-(1H-pyrazol-5-yl)phenyl]butanamide
CID 47282826
4-(methoxymethyl)-N-(4-methoxyphenyl)piperidine-1-carboxamide
CID 121091713
3-(2-aminoethyl)-N-(4-methylphenyl)pyrrolidine-1-carboxamide
CID 114802216
N-[4-(1-hydroxyethyl)phenyl]-3-(methoxymethyl)pyrrolidine-1-carboxamide
CID 64599250

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(3S)-1-[[4-(1H-pyrazol-5-yl)phenyl]carbamoyl]pyrrolidin-3-yl]acetate?
The IUPAC name of methyl 2-[(3S)-1-[[4-(1H-pyrazol-5-yl)phenyl]carbamoyl]pyrrolidin-3-yl]acetate (CID 97276550) is methyl 2-[(3S)-1-[[4-(1H-pyrazol-5-yl)phenyl]carbamoyl]pyrrolidin-3-yl]acetate.
What is the SMILES notation for methyl 2-[(3S)-1-[[4-(1H-pyrazol-5-yl)phenyl]carbamoyl]pyrrolidin-3-yl]acetate?
The canonical SMILES for methyl 2-[(3S)-1-[[4-(1H-pyrazol-5-yl)phenyl]carbamoyl]pyrrolidin-3-yl]acetate is COC(=O)C[C@@H]1CCN(C(=O)Nc2ccc(-c3ccn[nH]3)cc2)C1.
What is the InChIKey of methyl 2-[(3S)-1-[[4-(1H-pyrazol-5-yl)phenyl]carbamoyl]pyrrolidin-3-yl]acetate?
The InChIKey is AOARWDBZBQSISV-LBPRGKRZSA-N. The full InChI is InChI=1S/C17H20N4O3/c1-24-16(22)10-12-7-9-21(11-12)17(23)19-14-4-2-13(3-5-14)15-6-8-18-20-15/h2-6,8,12H,7,9-11H2,1H3,(H,18,20)(H,19,23)/t12-/m0/s1.
What are the key properties of methyl 2-[(3S)-1-[[4-(1H-pyrazol-5-yl)phenyl]carbamoyl]pyrrolidin-3-yl]acetate?
methyl 2-[(3S)-1-[[4-(1H-pyrazol-5-yl)phenyl]carbamoyl]pyrrolidin-3-yl]acetate has a molecular weight of 328.37 g/mol, XLogP of 2.49, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(3S)-1-[[4-(1H-pyrazol-5-yl)phenyl]carbamoyl]pyrrolidin-3-yl]acetate is sourced from PubChem (CID 97276550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).