[1-[4-[4-methyl-5-(1-phenylethoxycarbonylamino)pyrazol-1-yl]phenyl]piperidin-4-yl] cyclopropanecarboxylate

C28H32N4O4 — CID 175138586

IUPAC[1-[4-[4-methyl-5-(1-phenylethoxycarbonylamino)pyrazol-1-yl]phenyl]piperidin-4-yl] cyclopropanecarboxylate
SMILESCc1cnn(-c2ccc(N3CCC(OC(=O)C4CC4)CC3)cc2)c1NC(=O)OC(C)c1ccccc1
InChIInChI=1S/C28H32N4O4/c1-19-18-29-32(26(19)30-28(34)35-20(2)21-6-4-3-5-7-21)24-12-10-23(11-13-24)31-16-14-25(15-17-31)36-27(33)22-8-9-22/h3-7,10-13,18,20,22,25H,8-9,14-17H2,1-2H3,(H,30,34)
InChIKeyMHAKKWSWWNOFSN-UHFFFAOYSA-N
MW488.59 g/mol
LogP5.41
Rot. Bonds7

About [1-[4-[4-methyl-5-(1-phenylethoxycarbonylamino)pyrazol-1-yl]phenyl]piperidin-4-yl] cyclopropanecarboxylate

[1-[4-[4-methyl-5-(1-phenylethoxycarbonylamino)pyrazol-1-yl]phenyl]piperidin-4-yl] cyclopropanecarboxylate (PubChem CID 175138586) has the molecular formula C28H32N4O4 and a molecular weight of 488.59 g/mol. Its IUPAC name is [1-[4-[4-methyl-5-(1-phenylethoxycarbonylamino)pyrazol-1-yl]phenyl]piperidin-4-yl] cyclopropanecarboxylate.

Molecular Properties

Compound Name[1-[4-[4-methyl-5-(1-phenylethoxycarbonylamino)pyrazol-1-yl]phenyl]piperidin-4-yl] cyclopropanecarboxylate
PubChem CID175138586
Molecular FormulaC28H32N4O4
Molecular Weight488.59 g/mol
Exact Mass488.24
IUPAC Name[1-[4-[4-methyl-5-(1-phenylethoxycarbonylamino)pyrazol-1-yl]phenyl]piperidin-4-yl] cyclopropanecarboxylate
SMILESCc1cnn(-c2ccc(N3CCC(OC(=O)C4CC4)CC3)cc2)c1NC(=O)OC(C)c1ccccc1
InChIInChI=1S/C28H32N4O4/c1-19-18-29-32(26(19)30-28(34)35-20(2)21-6-4-3-5-7-21)24-12-10-23(11-13-24)31-16-14-25(15-17-31)36-27(33)22-8-9-22/h3-7,10-13,18,20,22,25H,8-9,14-17H2,1-2H3,(H,30,34)
InChIKeyMHAKKWSWWNOFSN-UHFFFAOYSA-N
XLogP5.41
TPSA85.69 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.59
LogP ≤ 55.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

[1-[4-[4-fluoro-5-(1-phenylethoxycarbonylamino)pyrazol-1-yl]phenyl]piperidin-4-yl] acetate
CID 175358538
1-phenylethyl N-[1-[6-(4-cyclopropylphenyl)-3-pyridinyl]-4-methylpyrazol-5-yl]carbamate
CID 141415889
2-[4-[4-[4-methyl-5-(1-phenylethoxycarbonylamino)pyrazol-1-yl]phenyl]phenyl]acetic acid
CID 71266530
1-[5-[4-cyano-5-(1-phenylethoxycarbonylamino)pyrazol-1-yl]-2-pyridinyl]piperidine-4-carboxylic acid
CID 90427011
[(1R)-1-(2-chlorophenyl)ethyl] N-[1-(4-cyanophenyl)-4-methylpyrazol-5-yl]carbamate
CID 90428534
1-phenylethyl N-[1-(4-bromophenyl)-4-(trifluoromethyl)pyrazol-5-yl]carbamate
CID 90427469
[1-[5-[3-methyl-4-(1-phenylethoxycarbonylamino)-1,2-oxazol-5-yl]-2-pyridinyl]piperidin-4-yl] acetate
CID 175149839
[(1R)-1-phenylethyl] N-[3-methyl-5-[4-(4-piperidin-1-ylphenyl)phenyl]-1,2-oxazol-4-yl]carbamate
CID 89449026
methyl (3R)-1-[4-[4-[3-methyl-4-[[(1R)-1-phenylethoxy]carbonylamino]-1,2-oxazol-5-yl]phenyl]phenyl]piperidine-3-carboxylate
CID 71266228
1-[4-[4-[5-methyl-4-(1-phenylethoxycarbonylamino)-1H-pyrazol-3-yl]piperidin-1-yl]phenyl]cyclopropane-1-carboxylic acid
CID 71265607
1-phenylethyl N-(4-bromo-1-methylpyrazol-5-yl)carbamate
CID 70819175
1-[3-fluoro-4-[4-[4-fluoro-5-[[(1R)-1-phenylethoxy]carbonylamino]pyrazol-1-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid
CID 150164925

Frequently Asked Questions

What is the IUPAC name of [1-[4-[4-methyl-5-(1-phenylethoxycarbonylamino)pyrazol-1-yl]phenyl]piperidin-4-yl] cyclopropanecarboxylate?
The IUPAC name of [1-[4-[4-methyl-5-(1-phenylethoxycarbonylamino)pyrazol-1-yl]phenyl]piperidin-4-yl] cyclopropanecarboxylate (CID 175138586) is [1-[4-[4-methyl-5-(1-phenylethoxycarbonylamino)pyrazol-1-yl]phenyl]piperidin-4-yl] cyclopropanecarboxylate.
What is the SMILES notation for [1-[4-[4-methyl-5-(1-phenylethoxycarbonylamino)pyrazol-1-yl]phenyl]piperidin-4-yl] cyclopropanecarboxylate?
The canonical SMILES for [1-[4-[4-methyl-5-(1-phenylethoxycarbonylamino)pyrazol-1-yl]phenyl]piperidin-4-yl] cyclopropanecarboxylate is Cc1cnn(-c2ccc(N3CCC(OC(=O)C4CC4)CC3)cc2)c1NC(=O)OC(C)c1ccccc1.
What is the InChIKey of [1-[4-[4-methyl-5-(1-phenylethoxycarbonylamino)pyrazol-1-yl]phenyl]piperidin-4-yl] cyclopropanecarboxylate?
The InChIKey is MHAKKWSWWNOFSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32N4O4/c1-19-18-29-32(26(19)30-28(34)35-20(2)21-6-4-3-5-7-21)24-12-10-23(11-13-24)31-16-14-25(15-17-31)36-27(33)22-8-9-22/h3-7,10-13,18,20,22,25H,8-9,14-17H2,1-2H3,(H,30,34).
What are the key properties of [1-[4-[4-methyl-5-(1-phenylethoxycarbonylamino)pyrazol-1-yl]phenyl]piperidin-4-yl] cyclopropanecarboxylate?
[1-[4-[4-methyl-5-(1-phenylethoxycarbonylamino)pyrazol-1-yl]phenyl]piperidin-4-yl] cyclopropanecarboxylate has a molecular weight of 488.59 g/mol, XLogP of 5.41, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[4-[4-methyl-5-(1-phenylethoxycarbonylamino)pyrazol-1-yl]phenyl]piperidin-4-yl] cyclopropanecarboxylate is sourced from PubChem (CID 175138586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).