N-[(2S,4R)-1,4-dihydroxy-4-phenylbutan-2-yl]-1,4,5,6,7,8-hexahydrocyclohepta[d]pyrazole-3-carboxamide

C19H25N3O3 — CID 124721703

IUPACN-[(2S,4R)-1,4-dihydroxy-4-phenylbutan-2-yl]-1,4,5,6,7,8-hexahydrocyclohepta[d]pyrazole-3-carboxamide
SMILESO=C(N[C@H](CO)C[C@@H](O)c1ccccc1)c1n[nH]c2c1CCCCC2
InChIInChI=1S/C19H25N3O3/c23-12-14(11-17(24)13-7-3-1-4-8-13)20-19(25)18-15-9-5-2-6-10-16(15)21-22-18/h1,3-4,7-8,14,17,23-24H,2,5-6,9-12H2,(H,20,25)(H,21,22)/t14-,17+/m0/s1
InChIKeyAHJRSSVMWURBGQ-WMLDXEAASA-N
MW343.43 g/mol
LogP1.89
Rot. Bonds6

About N-[(2S,4R)-1,4-dihydroxy-4-phenylbutan-2-yl]-1,4,5,6,7,8-hexahydrocyclohepta[d]pyrazole-3-carboxamide

N-[(2S,4R)-1,4-dihydroxy-4-phenylbutan-2-yl]-1,4,5,6,7,8-hexahydrocyclohepta[d]pyrazole-3-carboxamide (PubChem CID 124721703) has the molecular formula C19H25N3O3 and a molecular weight of 343.43 g/mol. Its IUPAC name is N-[(2S,4R)-1,4-dihydroxy-4-phenylbutan-2-yl]-1,4,5,6,7,8-hexahydrocyclohepta[d]pyrazole-3-carboxamide.

Molecular Properties

Compound NameN-[(2S,4R)-1,4-dihydroxy-4-phenylbutan-2-yl]-1,4,5,6,7,8-hexahydrocyclohepta[d]pyrazole-3-carboxamide
PubChem CID124721703
Molecular FormulaC19H25N3O3
Molecular Weight343.43 g/mol
Exact Mass343.19
IUPAC NameN-[(2S,4R)-1,4-dihydroxy-4-phenylbutan-2-yl]-1,4,5,6,7,8-hexahydrocyclohepta[d]pyrazole-3-carboxamide
SMILESO=C(N[C@H](CO)C[C@@H](O)c1ccccc1)c1n[nH]c2c1CCCCC2
InChIInChI=1S/C19H25N3O3/c23-12-14(11-17(24)13-7-3-1-4-8-13)20-19(25)18-15-9-5-2-6-10-16(15)21-22-18/h1,3-4,7-8,14,17,23-24H,2,5-6,9-12H2,(H,20,25)(H,21,22)/t14-,17+/m0/s1
InChIKeyAHJRSSVMWURBGQ-WMLDXEAASA-N
XLogP1.89
TPSA98.24 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.43
LogP ≤ 51.89
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Related Compounds

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CID 53017362
N-benzyl-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide;hydrochloride
CID 44667187
N-[(2R,3R)-1-hydroxy-3-methylpentan-2-yl]-1,4,5,6,7,8-hexahydrocyclohepta[d]pyrazole-3-carboxamide
CID 124852516
N-(1-phenylpropylideneamino)-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide
CID 3455772
N-[(2S)-butan-2-yl]-4,5,6,7,8,9-hexahydro-1H-cycloocta[d]pyrazole-3-carboxamide
CID 97046545
2-benzyl-3-(4,5,6,7-tetrahydro-1H-indazole-3-carbonylamino)propanoic acid
CID 75495605
(2-acetamido-1-phenylethyl) 1,4,5,6,7,8-hexahydrocyclohepta[d]pyrazole-3-carboxylate
CID 91652114
N-[2-(4-methylpiperazin-1-yl)-2-phenylethyl]-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide
CID 110621461
N-[1-[3-(hydroxycarbamoyl)phenyl]ethyl]-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide;methane
CID 159508218
(2R)-4-methyl-2-(1,4,5,6-tetrahydrocyclopenta[d]pyrazole-3-carbonylamino)pentanoic acid
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5-chloro-N-(1,4-dihydroxy-4-phenylbutan-2-yl)thiophene-2-carboxamide
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Frequently Asked Questions

What is the IUPAC name of N-[(2S,4R)-1,4-dihydroxy-4-phenylbutan-2-yl]-1,4,5,6,7,8-hexahydrocyclohepta[d]pyrazole-3-carboxamide?
The IUPAC name of N-[(2S,4R)-1,4-dihydroxy-4-phenylbutan-2-yl]-1,4,5,6,7,8-hexahydrocyclohepta[d]pyrazole-3-carboxamide (CID 124721703) is N-[(2S,4R)-1,4-dihydroxy-4-phenylbutan-2-yl]-1,4,5,6,7,8-hexahydrocyclohepta[d]pyrazole-3-carboxamide.
What is the SMILES notation for N-[(2S,4R)-1,4-dihydroxy-4-phenylbutan-2-yl]-1,4,5,6,7,8-hexahydrocyclohepta[d]pyrazole-3-carboxamide?
The canonical SMILES for N-[(2S,4R)-1,4-dihydroxy-4-phenylbutan-2-yl]-1,4,5,6,7,8-hexahydrocyclohepta[d]pyrazole-3-carboxamide is O=C(N[C@H](CO)C[C@@H](O)c1ccccc1)c1n[nH]c2c1CCCCC2.
What is the InChIKey of N-[(2S,4R)-1,4-dihydroxy-4-phenylbutan-2-yl]-1,4,5,6,7,8-hexahydrocyclohepta[d]pyrazole-3-carboxamide?
The InChIKey is AHJRSSVMWURBGQ-WMLDXEAASA-N. The full InChI is InChI=1S/C19H25N3O3/c23-12-14(11-17(24)13-7-3-1-4-8-13)20-19(25)18-15-9-5-2-6-10-16(15)21-22-18/h1,3-4,7-8,14,17,23-24H,2,5-6,9-12H2,(H,20,25)(H,21,22)/t14-,17+/m0/s1.
What are the key properties of N-[(2S,4R)-1,4-dihydroxy-4-phenylbutan-2-yl]-1,4,5,6,7,8-hexahydrocyclohepta[d]pyrazole-3-carboxamide?
N-[(2S,4R)-1,4-dihydroxy-4-phenylbutan-2-yl]-1,4,5,6,7,8-hexahydrocyclohepta[d]pyrazole-3-carboxamide has a molecular weight of 343.43 g/mol, XLogP of 1.89, 6 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S,4R)-1,4-dihydroxy-4-phenylbutan-2-yl]-1,4,5,6,7,8-hexahydrocyclohepta[d]pyrazole-3-carboxamide is sourced from PubChem (CID 124721703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).