1-[4-[4-[5-methyl-4-(1-phenylethoxycarbonylamino)-1H-pyrazol-3-yl]piperidin-1-yl]phenyl]cyclopropane-1-carboxylic acid

C28H32N4O4 — CID 71265607

IUPAC1-[4-[4-[5-methyl-4-(1-phenylethoxycarbonylamino)-1H-pyrazol-3-yl]piperidin-1-yl]phenyl]cyclopropane-1-carboxylic acid
SMILESCc1[nH]nc(C2CCN(c3ccc(C4(C(=O)O)CC4)cc3)CC2)c1NC(=O)OC(C)c1ccccc1
InChIInChI=1S/C28H32N4O4/c1-18-24(29-27(35)36-19(2)20-6-4-3-5-7-20)25(31-30-18)21-12-16-32(17-13-21)23-10-8-22(9-11-23)28(14-15-28)26(33)34/h3-11,19,21H,12-17H2,1-2H3,(H,29,35)(H,30,31)(H,33,34)
InChIKeyNNHJGOXMECEDTA-UHFFFAOYSA-N
MW488.59 g/mol
LogP5.53
Rot. Bonds7

About 1-[4-[4-[5-methyl-4-(1-phenylethoxycarbonylamino)-1H-pyrazol-3-yl]piperidin-1-yl]phenyl]cyclopropane-1-carboxylic acid

1-[4-[4-[5-methyl-4-(1-phenylethoxycarbonylamino)-1H-pyrazol-3-yl]piperidin-1-yl]phenyl]cyclopropane-1-carboxylic acid (PubChem CID 71265607) has the molecular formula C28H32N4O4 and a molecular weight of 488.59 g/mol. Its IUPAC name is 1-[4-[4-[5-methyl-4-(1-phenylethoxycarbonylamino)-1H-pyrazol-3-yl]piperidin-1-yl]phenyl]cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Name1-[4-[4-[5-methyl-4-(1-phenylethoxycarbonylamino)-1H-pyrazol-3-yl]piperidin-1-yl]phenyl]cyclopropane-1-carboxylic acid
PubChem CID71265607
Molecular FormulaC28H32N4O4
Molecular Weight488.59 g/mol
Exact Mass488.24
IUPAC Name1-[4-[4-[5-methyl-4-(1-phenylethoxycarbonylamino)-1H-pyrazol-3-yl]piperidin-1-yl]phenyl]cyclopropane-1-carboxylic acid
SMILESCc1[nH]nc(C2CCN(c3ccc(C4(C(=O)O)CC4)cc3)CC2)c1NC(=O)OC(C)c1ccccc1
InChIInChI=1S/C28H32N4O4/c1-18-24(29-27(35)36-19(2)20-6-4-3-5-7-20)25(31-30-18)21-12-16-32(17-13-21)23-10-8-22(9-11-23)28(14-15-28)26(33)34/h3-11,19,21H,12-17H2,1-2H3,(H,29,35)(H,30,31)(H,33,34)
InChIKeyNNHJGOXMECEDTA-UHFFFAOYSA-N
XLogP5.53
TPSA107.55 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.59
LogP ≤ 55.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

[(1R)-1-phenylethyl] N-[5-[1-[4-[1-(1-hydroxyethenyl)cyclopropyl]phenyl]piperidin-4-yl]-3-methyl-1,2-thiazol-4-yl]carbamate
CID 172622793
1-[4-[6-[3-methyl-4-(1-phenylethoxycarbonylamino)-1,2-oxazol-5-yl]-2-azaspiro[3.3]heptan-2-yl]phenyl]cyclopropane-1-carboxylic acid
CID 172622712
[(1R)-1-phenylethyl] N-[5-[4-[4-[1-(1-hydroxyethenyl)cyclopropyl]phenyl]piperidin-1-yl]-3-methyl-1,2-oxazol-4-yl]carbamate
CID 172622690
1-[4-[4-[5-(1-phenylethoxycarbonylamino)tetrazol-1-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid
CID 71265955
[(1R)-1-(2-fluorophenyl)ethyl] N-[5-[1-[4-[1-(1-hydroxyethenyl)cyclopropyl]phenyl]piperidin-4-yl]-3-methyl-1,2-thiazol-4-yl]carbamate
CID 172622736
1-[4-[4-[5-methyl-4-[[(1R)-1-phenylethoxy]carbonylamino]-1,2-thiazol-3-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid
CID 71266733
1-[4-[4-[1-methyl-5-[[(1R)-1-phenylethoxy]carbonylamino]pyrazol-3-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid
CID 70856566
1-[4-[5-[3-[[(1R)-1-phenylethoxy]carbonylamino]-1H-pyrazol-5-yl]-2-pyridinyl]phenyl]cyclopropane-1-carboxylic acid
CID 172761694
1-[4-[6-[3-methyl-4-[1-(2-methylphenyl)ethoxycarbonylamino]-1,2-oxazol-5-yl]-2-azaspiro[3.3]heptan-2-yl]phenyl]cyclopropane-1-carboxylic acid
CID 172622759
methyl 1-[4-[4-[3-methyl-4-[[(1S)-1-phenylethoxy]carbonylamino]-1,2-thiazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylate
CID 89452967
1-[4-[2-[3-methyl-4-[[(1R)-1-phenylethoxy]carbonylamino]-1,2-oxazol-5-yl]ethynyl]phenyl]cyclopropane-1-carboxylic acid
CID 71266417
methyl 1-[[1-[4-[4-[3-methyl-4-[[(1R)-1-phenylethoxy]carbonylamino]-1,2-oxazol-5-yl]piperidin-1-yl]phenyl]cyclopropyl]carbamoylsulfonylmethyl]cyclopropane-1-carboxylate
CID 178075867

Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-[5-methyl-4-(1-phenylethoxycarbonylamino)-1H-pyrazol-3-yl]piperidin-1-yl]phenyl]cyclopropane-1-carboxylic acid?
The IUPAC name of 1-[4-[4-[5-methyl-4-(1-phenylethoxycarbonylamino)-1H-pyrazol-3-yl]piperidin-1-yl]phenyl]cyclopropane-1-carboxylic acid (CID 71265607) is 1-[4-[4-[5-methyl-4-(1-phenylethoxycarbonylamino)-1H-pyrazol-3-yl]piperidin-1-yl]phenyl]cyclopropane-1-carboxylic acid.
What is the SMILES notation for 1-[4-[4-[5-methyl-4-(1-phenylethoxycarbonylamino)-1H-pyrazol-3-yl]piperidin-1-yl]phenyl]cyclopropane-1-carboxylic acid?
The canonical SMILES for 1-[4-[4-[5-methyl-4-(1-phenylethoxycarbonylamino)-1H-pyrazol-3-yl]piperidin-1-yl]phenyl]cyclopropane-1-carboxylic acid is Cc1[nH]nc(C2CCN(c3ccc(C4(C(=O)O)CC4)cc3)CC2)c1NC(=O)OC(C)c1ccccc1.
What is the InChIKey of 1-[4-[4-[5-methyl-4-(1-phenylethoxycarbonylamino)-1H-pyrazol-3-yl]piperidin-1-yl]phenyl]cyclopropane-1-carboxylic acid?
The InChIKey is NNHJGOXMECEDTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32N4O4/c1-18-24(29-27(35)36-19(2)20-6-4-3-5-7-20)25(31-30-18)21-12-16-32(17-13-21)23-10-8-22(9-11-23)28(14-15-28)26(33)34/h3-11,19,21H,12-17H2,1-2H3,(H,29,35)(H,30,31)(H,33,34).
What are the key properties of 1-[4-[4-[5-methyl-4-(1-phenylethoxycarbonylamino)-1H-pyrazol-3-yl]piperidin-1-yl]phenyl]cyclopropane-1-carboxylic acid?
1-[4-[4-[5-methyl-4-(1-phenylethoxycarbonylamino)-1H-pyrazol-3-yl]piperidin-1-yl]phenyl]cyclopropane-1-carboxylic acid has a molecular weight of 488.59 g/mol, XLogP of 5.53, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[4-[5-methyl-4-(1-phenylethoxycarbonylamino)-1H-pyrazol-3-yl]piperidin-1-yl]phenyl]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 71265607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).