[8-[(3-chlorophenyl)methyl]-1,4,5,6,7,8-hexahydrocyclohepta[d]pyrazol-3-yl] N-[(2S)-1-hydroxy-3-phenylpropan-2-yl]carbamate

C25H28ClN3O3 — CID 66647509

IUPAC[8-[(3-chlorophenyl)methyl]-1,4,5,6,7,8-hexahydrocyclohepta[d]pyrazol-3-yl] N-[(2S)-1-hydroxy-3-phenylpropan-2-yl]carbamate
SMILESO=C(N[C@H](CO)Cc1ccccc1)Oc1n[nH]c2c1CCCCC2Cc1cccc(Cl)c1
InChIInChI=1S/C25H28ClN3O3/c26-20-11-6-9-18(14-20)13-19-10-4-5-12-22-23(19)28-29-24(22)32-25(31)27-21(16-30)15-17-7-2-1-3-8-17/h1-3,6-9,11,14,19,21,30H,4-5,10,12-13,15-16H2,(H,27,31)(H,28,29)/t19?,21-/m0/s1
InChIKeyQVWYWTVKEQJMFY-QWAKEFERSA-N
MW453.97 g/mol
LogP4.81
Rot. Bonds7

About [8-[(3-chlorophenyl)methyl]-1,4,5,6,7,8-hexahydrocyclohepta[d]pyrazol-3-yl] N-[(2S)-1-hydroxy-3-phenylpropan-2-yl]carbamate

[8-[(3-chlorophenyl)methyl]-1,4,5,6,7,8-hexahydrocyclohepta[d]pyrazol-3-yl] N-[(2S)-1-hydroxy-3-phenylpropan-2-yl]carbamate (PubChem CID 66647509) has the molecular formula C25H28ClN3O3 and a molecular weight of 453.97 g/mol. Its IUPAC name is [8-[(3-chlorophenyl)methyl]-1,4,5,6,7,8-hexahydrocyclohepta[d]pyrazol-3-yl] N-[(2S)-1-hydroxy-3-phenylpropan-2-yl]carbamate.

Molecular Properties

Compound Name[8-[(3-chlorophenyl)methyl]-1,4,5,6,7,8-hexahydrocyclohepta[d]pyrazol-3-yl] N-[(2S)-1-hydroxy-3-phenylpropan-2-yl]carbamate
PubChem CID66647509
Molecular FormulaC25H28ClN3O3
Molecular Weight453.97 g/mol
Exact Mass453.18
IUPAC Name[8-[(3-chlorophenyl)methyl]-1,4,5,6,7,8-hexahydrocyclohepta[d]pyrazol-3-yl] N-[(2S)-1-hydroxy-3-phenylpropan-2-yl]carbamate
SMILESO=C(N[C@H](CO)Cc1ccccc1)Oc1n[nH]c2c1CCCCC2Cc1cccc(Cl)c1
InChIInChI=1S/C25H28ClN3O3/c26-20-11-6-9-18(14-20)13-19-10-4-5-12-22-23(19)28-29-24(22)32-25(31)27-21(16-30)15-17-7-2-1-3-8-17/h1-3,6-9,11,14,19,21,30H,4-5,10,12-13,15-16H2,(H,27,31)(H,28,29)/t19?,21-/m0/s1
InChIKeyQVWYWTVKEQJMFY-QWAKEFERSA-N
XLogP4.81
TPSA87.24 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.97
LogP ≤ 54.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

8-[(3-chlorophenyl)methyl]-N-[(1R)-2-hydroxy-1-phenylethyl]-1,4,5,6,7,8-hexahydrocyclohepta[d]pyrazole-3-carboxamide
CID 58882537
(9S)-9-[(3-chlorophenyl)methyl]-N-[(1S)-2-hydroxy-1-phenylethyl]-4,5,6,7,8,9-hexahydro-1H-cycloocta[d]pyrazole-3-carboxamide;(9R)-9-[(3-chlorophenyl)methyl]-N-[(1S)-2-hydroxy-1-phenylethyl]-4,5,6,7,8,9-hexahydro-1H-cycloocta[d]pyrazole-3-carboxamide;(9S)-9-[(3-chlorophenyl)methyl]-N-[(1R)-2-methoxy-1-phenylethyl]-4,5,6,7,8,9-hexahydro-1H-cycloocta[d]pyrazole-3-carboxamide
CID 161061227
(8S)-8-[(3-chlorophenyl)methyl]-N-[(1S)-2-methoxy-1-phenylethyl]-1,4,5,6,7,8-hexahydrocyclohepta[d]pyrazole-3-carboxamide
CID 59687155
(9S)-9-[(3-chlorophenyl)methyl]-N-[(1R)-1-cyclohexa-2,4-dien-1-yl-2-hydroxyethyl]-4,5,6,7,8,9-hexahydro-1H-cycloocta[d]pyrazole-3-carboxamide
CID 70827672
N-[(1S)-2-chloro-1-phenylethyl]-1-(2,4-difluorophenyl)-8-[(3-fluorophenyl)methyl]-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazole-3-carboxamide;8-[(3-chlorophenyl)methyl]-N-[(2R)-1-hydroxy-3-phenylpropan-2-yl]-1,4,5,6,7,8-hexahydrocyclohepta[d]pyrazole-3-carboxamide;1-(2,4-difluorophenyl)-8-[(3-fluorophenyl)methyl]-N-[(1S)-2-hydroxy-1-phenylethyl]-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazole-3-carboxamide
CID 158611893
(8R)-8-[(3-chlorophenyl)methyl]-N-[(1S)-1-cyclohexa-2,4-dien-1-ylethyl]-1,4,5,6,7,8-hexahydrocyclohepta[d]pyrazole-3-carboxamide
CID 71121642
1-[8-[(3-chlorophenyl)methyl]-1,4,5,6,7,8-hexahydrocyclohepta[d]pyrazol-3-yl]-N-piperidin-1-ylethenesulfonamide
CID 142701886
2-cyclohexyloxy-N-(1-hydroxy-3-phenylpropan-2-yl)acetamide
CID 109388009
N-(1-hydroxy-3-phenylpropan-2-yl)cyclohex-3-ene-1-carboxamide
CID 63261072
N-[(2R)-1-hydroxy-3-phenylpropan-2-yl]cyclohex-3-ene-1-carboxamide
CID 107861462
[(8S)-1-cyclohexyl-8-[(4-fluorophenyl)methyl]-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazol-3-yl] N-[(1R)-2-hydroxy-1-phenylethyl]carbamate
CID 66647533
2,6-dichloro-N-[(2S)-1-hydroxy-3-phenylpropan-2-yl]pyridine-4-carboxamide
CID 102673888

Frequently Asked Questions

What is the IUPAC name of [8-[(3-chlorophenyl)methyl]-1,4,5,6,7,8-hexahydrocyclohepta[d]pyrazol-3-yl] N-[(2S)-1-hydroxy-3-phenylpropan-2-yl]carbamate?
The IUPAC name of [8-[(3-chlorophenyl)methyl]-1,4,5,6,7,8-hexahydrocyclohepta[d]pyrazol-3-yl] N-[(2S)-1-hydroxy-3-phenylpropan-2-yl]carbamate (CID 66647509) is [8-[(3-chlorophenyl)methyl]-1,4,5,6,7,8-hexahydrocyclohepta[d]pyrazol-3-yl] N-[(2S)-1-hydroxy-3-phenylpropan-2-yl]carbamate.
What is the SMILES notation for [8-[(3-chlorophenyl)methyl]-1,4,5,6,7,8-hexahydrocyclohepta[d]pyrazol-3-yl] N-[(2S)-1-hydroxy-3-phenylpropan-2-yl]carbamate?
The canonical SMILES for [8-[(3-chlorophenyl)methyl]-1,4,5,6,7,8-hexahydrocyclohepta[d]pyrazol-3-yl] N-[(2S)-1-hydroxy-3-phenylpropan-2-yl]carbamate is O=C(N[C@H](CO)Cc1ccccc1)Oc1n[nH]c2c1CCCCC2Cc1cccc(Cl)c1.
What is the InChIKey of [8-[(3-chlorophenyl)methyl]-1,4,5,6,7,8-hexahydrocyclohepta[d]pyrazol-3-yl] N-[(2S)-1-hydroxy-3-phenylpropan-2-yl]carbamate?
The InChIKey is QVWYWTVKEQJMFY-QWAKEFERSA-N. The full InChI is InChI=1S/C25H28ClN3O3/c26-20-11-6-9-18(14-20)13-19-10-4-5-12-22-23(19)28-29-24(22)32-25(31)27-21(16-30)15-17-7-2-1-3-8-17/h1-3,6-9,11,14,19,21,30H,4-5,10,12-13,15-16H2,(H,27,31)(H,28,29)/t19?,21-/m0/s1.
What are the key properties of [8-[(3-chlorophenyl)methyl]-1,4,5,6,7,8-hexahydrocyclohepta[d]pyrazol-3-yl] N-[(2S)-1-hydroxy-3-phenylpropan-2-yl]carbamate?
[8-[(3-chlorophenyl)methyl]-1,4,5,6,7,8-hexahydrocyclohepta[d]pyrazol-3-yl] N-[(2S)-1-hydroxy-3-phenylpropan-2-yl]carbamate has a molecular weight of 453.97 g/mol, XLogP of 4.81, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [8-[(3-chlorophenyl)methyl]-1,4,5,6,7,8-hexahydrocyclohepta[d]pyrazol-3-yl] N-[(2S)-1-hydroxy-3-phenylpropan-2-yl]carbamate is sourced from PubChem (CID 66647509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).