(3S)-5-N-[3-[[(2R)-butan-2-yl]amino]-3-oxopropyl]-2-phenyl-3,4-dihydropyrazole-3,5-dicarboxamide

C18H25N5O3 — CID 52509242

IUPAC(3S)-5-N-[3-[[(2R)-butan-2-yl]amino]-3-oxopropyl]-2-phenyl-3,4-dihydropyrazole-3,5-dicarboxamide
SMILESCC[C@@H](C)NC(=O)CCNC(=O)C1=NN(c2ccccc2)[C@H](C(N)=O)C1
InChIInChI=1S/C18H25N5O3/c1-3-12(2)21-16(24)9-10-20-18(26)14-11-15(17(19)25)23(22-14)13-7-5-4-6-8-13/h4-8,12,15H,3,9-11H2,1-2H3,(H2,19,25)(H,20,26)(H,21,24)/t12-,15+/m1/s1
InChIKeyRSHOGDLRWWRFOT-DOMZBBRYSA-N
MW359.43 g/mol
LogP0.53
Rot. Bonds8

About (3S)-5-N-[3-[[(2R)-butan-2-yl]amino]-3-oxopropyl]-2-phenyl-3,4-dihydropyrazole-3,5-dicarboxamide

(3S)-5-N-[3-[[(2R)-butan-2-yl]amino]-3-oxopropyl]-2-phenyl-3,4-dihydropyrazole-3,5-dicarboxamide (PubChem CID 52509242) has the molecular formula C18H25N5O3 and a molecular weight of 359.43 g/mol. Its IUPAC name is (3S)-5-N-[3-[[(2R)-butan-2-yl]amino]-3-oxopropyl]-2-phenyl-3,4-dihydropyrazole-3,5-dicarboxamide.

Molecular Properties

Compound Name(3S)-5-N-[3-[[(2R)-butan-2-yl]amino]-3-oxopropyl]-2-phenyl-3,4-dihydropyrazole-3,5-dicarboxamide
PubChem CID52509242
Molecular FormulaC18H25N5O3
Molecular Weight359.43 g/mol
Exact Mass359.20
IUPAC Name(3S)-5-N-[3-[[(2R)-butan-2-yl]amino]-3-oxopropyl]-2-phenyl-3,4-dihydropyrazole-3,5-dicarboxamide
SMILESCC[C@@H](C)NC(=O)CCNC(=O)C1=NN(c2ccccc2)[C@H](C(N)=O)C1
InChIInChI=1S/C18H25N5O3/c1-3-12(2)21-16(24)9-10-20-18(26)14-11-15(17(19)25)23(22-14)13-7-5-4-6-8-13/h4-8,12,15H,3,9-11H2,1-2H3,(H2,19,25)(H,20,26)(H,21,24)/t12-,15+/m1/s1
InChIKeyRSHOGDLRWWRFOT-DOMZBBRYSA-N
XLogP0.53
TPSA116.89 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.43
LogP ≤ 50.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

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5-N-benzhydryl-2-phenyl-3,4-dihydropyrazole-3,5-dicarboxamide
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(3R)-2-phenyl-5-N-[(1S)-1-pyridin-2-ylethyl]-3,4-dihydropyrazole-3,5-dicarboxamide
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(3S)-5-N-[[(2R)-1,4-dioxan-2-yl]methyl]-2-phenyl-3,4-dihydropyrazole-3,5-dicarboxamide
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methyl (3S)-3-carbamoyl-2-phenyl-3,4-dihydropyrazole-5-carboxylate
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CID 51729138
(3R)-2-phenyl-5-N-[(1R)-1-[4-(phenylcarbamoylamino)phenyl]ethyl]-3,4-dihydropyrazole-3,5-dicarboxamide
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5-N-[[3-(2-oxopyrrolidin-1-yl)phenyl]methyl]-2-phenyl-3,4-dihydropyrazole-3,5-dicarboxamide
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(3S)-5-N-[2-(methylcarbamoyl)phenyl]-2-phenyl-3,4-dihydropyrazole-3,5-dicarboxamide
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Frequently Asked Questions

What is the IUPAC name of (3S)-5-N-[3-[[(2R)-butan-2-yl]amino]-3-oxopropyl]-2-phenyl-3,4-dihydropyrazole-3,5-dicarboxamide?
The IUPAC name of (3S)-5-N-[3-[[(2R)-butan-2-yl]amino]-3-oxopropyl]-2-phenyl-3,4-dihydropyrazole-3,5-dicarboxamide (CID 52509242) is (3S)-5-N-[3-[[(2R)-butan-2-yl]amino]-3-oxopropyl]-2-phenyl-3,4-dihydropyrazole-3,5-dicarboxamide.
What is the SMILES notation for (3S)-5-N-[3-[[(2R)-butan-2-yl]amino]-3-oxopropyl]-2-phenyl-3,4-dihydropyrazole-3,5-dicarboxamide?
The canonical SMILES for (3S)-5-N-[3-[[(2R)-butan-2-yl]amino]-3-oxopropyl]-2-phenyl-3,4-dihydropyrazole-3,5-dicarboxamide is CC[C@@H](C)NC(=O)CCNC(=O)C1=NN(c2ccccc2)[C@H](C(N)=O)C1.
What is the InChIKey of (3S)-5-N-[3-[[(2R)-butan-2-yl]amino]-3-oxopropyl]-2-phenyl-3,4-dihydropyrazole-3,5-dicarboxamide?
The InChIKey is RSHOGDLRWWRFOT-DOMZBBRYSA-N. The full InChI is InChI=1S/C18H25N5O3/c1-3-12(2)21-16(24)9-10-20-18(26)14-11-15(17(19)25)23(22-14)13-7-5-4-6-8-13/h4-8,12,15H,3,9-11H2,1-2H3,(H2,19,25)(H,20,26)(H,21,24)/t12-,15+/m1/s1.
What are the key properties of (3S)-5-N-[3-[[(2R)-butan-2-yl]amino]-3-oxopropyl]-2-phenyl-3,4-dihydropyrazole-3,5-dicarboxamide?
(3S)-5-N-[3-[[(2R)-butan-2-yl]amino]-3-oxopropyl]-2-phenyl-3,4-dihydropyrazole-3,5-dicarboxamide has a molecular weight of 359.43 g/mol, XLogP of 0.53, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-5-N-[3-[[(2R)-butan-2-yl]amino]-3-oxopropyl]-2-phenyl-3,4-dihydropyrazole-3,5-dicarboxamide is sourced from PubChem (CID 52509242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).