2-[3,5-diethyl-1-[[4-(naphthalene-2-carbonylamino)phenyl]methyl]pyrazol-4-yl]acetic acid

C27H27N3O3 — CID 58071689

IUPAC2-[3,5-diethyl-1-[[4-(naphthalene-2-carbonylamino)phenyl]methyl]pyrazol-4-yl]acetic acid
SMILESCCc1nn(Cc2ccc(NC(=O)c3ccc4ccccc4c3)cc2)c(CC)c1CC(=O)O
InChIInChI=1S/C27H27N3O3/c1-3-24-23(16-26(31)32)25(4-2)30(29-24)17-18-9-13-22(14-10-18)28-27(33)21-12-11-19-7-5-6-8-20(19)15-21/h5-15H,3-4,16-17H2,1-2H3,(H,28,33)(H,31,32)
InChIKeySWIOUXCRKDKWNX-UHFFFAOYSA-N
MW441.53 g/mol
LogP5.09
Rot. Bonds8

About 2-[3,5-diethyl-1-[[4-(naphthalene-2-carbonylamino)phenyl]methyl]pyrazol-4-yl]acetic acid

2-[3,5-diethyl-1-[[4-(naphthalene-2-carbonylamino)phenyl]methyl]pyrazol-4-yl]acetic acid (PubChem CID 58071689) has the molecular formula C27H27N3O3 and a molecular weight of 441.53 g/mol. Its IUPAC name is 2-[3,5-diethyl-1-[[4-(naphthalene-2-carbonylamino)phenyl]methyl]pyrazol-4-yl]acetic acid.

Molecular Properties

Compound Name2-[3,5-diethyl-1-[[4-(naphthalene-2-carbonylamino)phenyl]methyl]pyrazol-4-yl]acetic acid
PubChem CID58071689
Molecular FormulaC27H27N3O3
Molecular Weight441.53 g/mol
Exact Mass441.21
IUPAC Name2-[3,5-diethyl-1-[[4-(naphthalene-2-carbonylamino)phenyl]methyl]pyrazol-4-yl]acetic acid
SMILESCCc1nn(Cc2ccc(NC(=O)c3ccc4ccccc4c3)cc2)c(CC)c1CC(=O)O
InChIInChI=1S/C27H27N3O3/c1-3-24-23(16-26(31)32)25(4-2)30(29-24)17-18-9-13-22(14-10-18)28-27(33)21-12-11-19-7-5-6-8-20(19)15-21/h5-15H,3-4,16-17H2,1-2H3,(H,28,33)(H,31,32)
InChIKeySWIOUXCRKDKWNX-UHFFFAOYSA-N
XLogP5.09
TPSA84.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500441.53
LogP ≤ 55.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-[1-[[4-[(3,4-dichlorobenzoyl)amino]phenyl]methyl]-3,5-diethylpyrazol-4-yl]acetic acid
CID 58071729
2-[3,5-diethyl-1-[[4-[(4-phenylcyclohexyl)carbamoyl]phenyl]methyl]pyrazol-4-yl]acetic acid
CID 58071764
2-[1-[(4-bromophenyl)methyl]-3,5-diethylpyrazol-4-yl]acetic acid
CID 79219433
2-[5-cyclopropyl-3-ethyl-1-[[4-[[4-(trifluoromethyl)benzoyl]amino]phenyl]methyl]pyrazol-4-yl]acetic acid
CID 58071793
2-[1-[(4-benzylsulfinylphenyl)methyl]-3,5-diethylpyrazol-4-yl]acetic acid
CID 58071720
N-[4-(naphthalene-2-carbonylamino)phenyl]naphthalene-2-carboxamide
CID 5120135
2-[4-chloro-2-[[4-(naphthalene-2-carbonylamino)phenyl]methyl]-6-pyrrol-1-ylpyrimidin-5-yl]acetic acid
CID 141240021
2-[1-[[4-(2,3-dihydro-1,4-benzodioxine-6-carbonylamino)phenyl]methyl]indazol-3-yl]acetic acid
CID 71571942
2-[3,5-diethyl-1-[[4-[[[4-(trifluoromethyl)phenyl]methylamino]methyl]phenyl]methyl]pyrazol-4-yl]acetic acid
CID 123977746
2-[1-[[4-[(3,4-dichlorobenzoyl)amino]phenyl]methyl]-3,5-di(propan-2-yl)pyrazol-4-yl]acetic acid
CID 90182032
4-ethyl-N-naphthalen-2-ylbenzamide
CID 5108081
N-[4-[[4,6-dichloro-5-(2-hydroxyprop-2-enyl)pyrimidin-2-yl]methyl]phenyl]naphthalene-2-carboxamide
CID 88986549

Frequently Asked Questions

What is the IUPAC name of 2-[3,5-diethyl-1-[[4-(naphthalene-2-carbonylamino)phenyl]methyl]pyrazol-4-yl]acetic acid?
The IUPAC name of 2-[3,5-diethyl-1-[[4-(naphthalene-2-carbonylamino)phenyl]methyl]pyrazol-4-yl]acetic acid (CID 58071689) is 2-[3,5-diethyl-1-[[4-(naphthalene-2-carbonylamino)phenyl]methyl]pyrazol-4-yl]acetic acid.
What is the SMILES notation for 2-[3,5-diethyl-1-[[4-(naphthalene-2-carbonylamino)phenyl]methyl]pyrazol-4-yl]acetic acid?
The canonical SMILES for 2-[3,5-diethyl-1-[[4-(naphthalene-2-carbonylamino)phenyl]methyl]pyrazol-4-yl]acetic acid is CCc1nn(Cc2ccc(NC(=O)c3ccc4ccccc4c3)cc2)c(CC)c1CC(=O)O.
What is the InChIKey of 2-[3,5-diethyl-1-[[4-(naphthalene-2-carbonylamino)phenyl]methyl]pyrazol-4-yl]acetic acid?
The InChIKey is SWIOUXCRKDKWNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27N3O3/c1-3-24-23(16-26(31)32)25(4-2)30(29-24)17-18-9-13-22(14-10-18)28-27(33)21-12-11-19-7-5-6-8-20(19)15-21/h5-15H,3-4,16-17H2,1-2H3,(H,28,33)(H,31,32).
What are the key properties of 2-[3,5-diethyl-1-[[4-(naphthalene-2-carbonylamino)phenyl]methyl]pyrazol-4-yl]acetic acid?
2-[3,5-diethyl-1-[[4-(naphthalene-2-carbonylamino)phenyl]methyl]pyrazol-4-yl]acetic acid has a molecular weight of 441.53 g/mol, XLogP of 5.09, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3,5-diethyl-1-[[4-(naphthalene-2-carbonylamino)phenyl]methyl]pyrazol-4-yl]acetic acid is sourced from PubChem (CID 58071689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).