methyl 1-[4-[4-[1-methyl-5-(phenylmethoxycarbonylamino)pyrazol-4-yl]phenyl]phenyl]cyclopropane-1-carboxylate

C29H27N3O4 — CID 70819505

IUPACmethyl 1-[4-[4-[1-methyl-5-(phenylmethoxycarbonylamino)pyrazol-4-yl]phenyl]phenyl]cyclopropane-1-carboxylate
SMILESCOC(=O)C1(c2ccc(-c3ccc(-c4cnn(C)c4NC(=O)OCc4ccccc4)cc3)cc2)CC1
InChIInChI=1S/C29H27N3O4/c1-32-26(31-28(34)36-19-20-6-4-3-5-7-20)25(18-30-32)23-10-8-21(9-11-23)22-12-14-24(15-13-22)29(16-17-29)27(33)35-2/h3-15,18H,16-17,19H2,1-2H3,(H,31,34)
InChIKeyNBZOXLLEECXBQK-UHFFFAOYSA-N
MW481.55 g/mol
LogP5.71
Rot. Bonds7

About methyl 1-[4-[4-[1-methyl-5-(phenylmethoxycarbonylamino)pyrazol-4-yl]phenyl]phenyl]cyclopropane-1-carboxylate

methyl 1-[4-[4-[1-methyl-5-(phenylmethoxycarbonylamino)pyrazol-4-yl]phenyl]phenyl]cyclopropane-1-carboxylate (PubChem CID 70819505) has the molecular formula C29H27N3O4 and a molecular weight of 481.55 g/mol. Its IUPAC name is methyl 1-[4-[4-[1-methyl-5-(phenylmethoxycarbonylamino)pyrazol-4-yl]phenyl]phenyl]cyclopropane-1-carboxylate.

Molecular Properties

Compound Namemethyl 1-[4-[4-[1-methyl-5-(phenylmethoxycarbonylamino)pyrazol-4-yl]phenyl]phenyl]cyclopropane-1-carboxylate
PubChem CID70819505
Molecular FormulaC29H27N3O4
Molecular Weight481.55 g/mol
Exact Mass481.20
IUPAC Namemethyl 1-[4-[4-[1-methyl-5-(phenylmethoxycarbonylamino)pyrazol-4-yl]phenyl]phenyl]cyclopropane-1-carboxylate
SMILESCOC(=O)C1(c2ccc(-c3ccc(-c4cnn(C)c4NC(=O)OCc4ccccc4)cc3)cc2)CC1
InChIInChI=1S/C29H27N3O4/c1-32-26(31-28(34)36-19-20-6-4-3-5-7-20)25(18-30-32)23-10-8-21(9-11-23)22-12-14-24(15-13-22)29(16-17-29)27(33)35-2/h3-15,18H,16-17,19H2,1-2H3,(H,31,34)
InChIKeyNBZOXLLEECXBQK-UHFFFAOYSA-N
XLogP5.71
TPSA82.45 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500481.55
LogP ≤ 55.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

1-[4-[4-[1-cyclopropyl-5-(phenylmethoxycarbonylamino)pyrazol-4-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid
CID 144534153
ethyl 1-[4-[4-[5-[(3-methoxy-1-phenylpropoxy)carbonylamino]-1-methylpyrazol-4-yl]phenyl]phenyl]cyclopropane-1-carboxylate
CID 70819257
methyl 1-[4-[6-[1-methyl-5-[[(1R)-1-phenylethoxy]carbonylamino]pyrazol-4-yl]-3-pyridinyl]phenyl]cyclopropane-1-carboxylate
CID 70819364
1-[4-[4-[5-[[(2R)-butan-2-yl]oxycarbonylamino]-1-methylpyrazol-4-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid
CID 71462859
methyl 1-[4-[2,5-difluoro-4-[1-methyl-5-[[(1R)-1-phenylethoxy]carbonylamino]pyrazol-4-yl]phenyl]phenyl]cyclopropane-1-carboxylate
CID 71264564
benzyl N-(4-bromo-1-methylpyrazol-5-yl)carbamate
CID 71265851
1-[4-[4-[1-methyl-5-(methylamino)pyrazol-4-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid
CID 144533815
1-[4-[4-[5-[[cyclopropyl(phenyl)methoxy]carbonylamino]-1-methylpyrazol-4-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid
CID 70819224
1-[4-[4-[2-(phenylmethoxycarbonylamino)-1H-pyrrol-3-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid
CID 71265635
methyl 1-[4-[4-[1-cyclopropyl-5-(1-phenylethoxycarbonylamino)pyrazol-4-yl]phenyl]phenyl]cyclopropane-1-carboxylate
CID 78057947
methyl 1-[4-[2-chloro-4-[5-[1-(2-chlorophenyl)ethoxycarbonylamino]-1-methylpyrazol-4-yl]-5-fluorophenyl]phenyl]cyclopropane-1-carboxylate
CID 78057898
3-[4-[4-[1-methyl-5-(1-phenylethoxycarbonylamino)pyrazol-4-yl]phenyl]phenyl]oxetane-3-carboxylic acid
CID 70819452

Frequently Asked Questions

What is the IUPAC name of methyl 1-[4-[4-[1-methyl-5-(phenylmethoxycarbonylamino)pyrazol-4-yl]phenyl]phenyl]cyclopropane-1-carboxylate?
The IUPAC name of methyl 1-[4-[4-[1-methyl-5-(phenylmethoxycarbonylamino)pyrazol-4-yl]phenyl]phenyl]cyclopropane-1-carboxylate (CID 70819505) is methyl 1-[4-[4-[1-methyl-5-(phenylmethoxycarbonylamino)pyrazol-4-yl]phenyl]phenyl]cyclopropane-1-carboxylate.
What is the SMILES notation for methyl 1-[4-[4-[1-methyl-5-(phenylmethoxycarbonylamino)pyrazol-4-yl]phenyl]phenyl]cyclopropane-1-carboxylate?
The canonical SMILES for methyl 1-[4-[4-[1-methyl-5-(phenylmethoxycarbonylamino)pyrazol-4-yl]phenyl]phenyl]cyclopropane-1-carboxylate is COC(=O)C1(c2ccc(-c3ccc(-c4cnn(C)c4NC(=O)OCc4ccccc4)cc3)cc2)CC1.
What is the InChIKey of methyl 1-[4-[4-[1-methyl-5-(phenylmethoxycarbonylamino)pyrazol-4-yl]phenyl]phenyl]cyclopropane-1-carboxylate?
The InChIKey is NBZOXLLEECXBQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27N3O4/c1-32-26(31-28(34)36-19-20-6-4-3-5-7-20)25(18-30-32)23-10-8-21(9-11-23)22-12-14-24(15-13-22)29(16-17-29)27(33)35-2/h3-15,18H,16-17,19H2,1-2H3,(H,31,34).
What are the key properties of methyl 1-[4-[4-[1-methyl-5-(phenylmethoxycarbonylamino)pyrazol-4-yl]phenyl]phenyl]cyclopropane-1-carboxylate?
methyl 1-[4-[4-[1-methyl-5-(phenylmethoxycarbonylamino)pyrazol-4-yl]phenyl]phenyl]cyclopropane-1-carboxylate has a molecular weight of 481.55 g/mol, XLogP of 5.71, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[4-[4-[1-methyl-5-(phenylmethoxycarbonylamino)pyrazol-4-yl]phenyl]phenyl]cyclopropane-1-carboxylate is sourced from PubChem (CID 70819505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).