N-(4-ethoxyphenyl)-2-[3-[4-(3-methylbutoxy)phenyl]-1-phenylpyrazol-4-yl]cyclopropane-1-carboxamide

C32H35N3O3 — CID 139582280

IUPACN-(4-ethoxyphenyl)-2-[3-[4-(3-methylbutoxy)phenyl]-1-phenylpyrazol-4-yl]cyclopropane-1-carboxamide
SMILESCCOc1ccc(NC(=O)C2CC2c2cn(-c3ccccc3)nc2-c2ccc(OCCC(C)C)cc2)cc1
InChIInChI=1S/C32H35N3O3/c1-4-37-26-16-12-24(13-17-26)33-32(36)29-20-28(29)30-21-35(25-8-6-5-7-9-25)34-31(30)23-10-14-27(15-11-23)38-19-18-22(2)3/h5-17,21-22,28-29H,4,18-20H2,1-3H3,(H,33,36)
InChIKeyWKQABXBUPBEMRG-UHFFFAOYSA-N
MW509.65 g/mol
LogP7.11
Rot. Bonds11

About N-(4-ethoxyphenyl)-2-[3-[4-(3-methylbutoxy)phenyl]-1-phenylpyrazol-4-yl]cyclopropane-1-carboxamide

N-(4-ethoxyphenyl)-2-[3-[4-(3-methylbutoxy)phenyl]-1-phenylpyrazol-4-yl]cyclopropane-1-carboxamide (PubChem CID 139582280) has the molecular formula C32H35N3O3 and a molecular weight of 509.65 g/mol. Its IUPAC name is N-(4-ethoxyphenyl)-2-[3-[4-(3-methylbutoxy)phenyl]-1-phenylpyrazol-4-yl]cyclopropane-1-carboxamide.

Molecular Properties

Compound NameN-(4-ethoxyphenyl)-2-[3-[4-(3-methylbutoxy)phenyl]-1-phenylpyrazol-4-yl]cyclopropane-1-carboxamide
PubChem CID139582280
Molecular FormulaC32H35N3O3
Molecular Weight509.65 g/mol
Exact Mass509.27
IUPAC NameN-(4-ethoxyphenyl)-2-[3-[4-(3-methylbutoxy)phenyl]-1-phenylpyrazol-4-yl]cyclopropane-1-carboxamide
SMILESCCOc1ccc(NC(=O)C2CC2c2cn(-c3ccccc3)nc2-c2ccc(OCCC(C)C)cc2)cc1
InChIInChI=1S/C32H35N3O3/c1-4-37-26-16-12-24(13-17-26)33-32(36)29-20-28(29)30-21-35(25-8-6-5-7-9-25)34-31(30)23-10-14-27(15-11-23)38-19-18-22(2)3/h5-17,21-22,28-29H,4,18-20H2,1-3H3,(H,33,36)
InChIKeyWKQABXBUPBEMRG-UHFFFAOYSA-N
XLogP7.11
TPSA65.38 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500509.65
LogP ≤ 57.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-(4-ethoxyphenyl)-2-[3-[4-(3-methylbutoxy)phenyl]-1-phenylpyrazol-4-yl]cyclopropane-1-carboxamide?
The IUPAC name of N-(4-ethoxyphenyl)-2-[3-[4-(3-methylbutoxy)phenyl]-1-phenylpyrazol-4-yl]cyclopropane-1-carboxamide (CID 139582280) is N-(4-ethoxyphenyl)-2-[3-[4-(3-methylbutoxy)phenyl]-1-phenylpyrazol-4-yl]cyclopropane-1-carboxamide.
What is the SMILES notation for N-(4-ethoxyphenyl)-2-[3-[4-(3-methylbutoxy)phenyl]-1-phenylpyrazol-4-yl]cyclopropane-1-carboxamide?
The canonical SMILES for N-(4-ethoxyphenyl)-2-[3-[4-(3-methylbutoxy)phenyl]-1-phenylpyrazol-4-yl]cyclopropane-1-carboxamide is CCOc1ccc(NC(=O)C2CC2c2cn(-c3ccccc3)nc2-c2ccc(OCCC(C)C)cc2)cc1.
What is the InChIKey of N-(4-ethoxyphenyl)-2-[3-[4-(3-methylbutoxy)phenyl]-1-phenylpyrazol-4-yl]cyclopropane-1-carboxamide?
The InChIKey is WKQABXBUPBEMRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H35N3O3/c1-4-37-26-16-12-24(13-17-26)33-32(36)29-20-28(29)30-21-35(25-8-6-5-7-9-25)34-31(30)23-10-14-27(15-11-23)38-19-18-22(2)3/h5-17,21-22,28-29H,4,18-20H2,1-3H3,(H,33,36).
What are the key properties of N-(4-ethoxyphenyl)-2-[3-[4-(3-methylbutoxy)phenyl]-1-phenylpyrazol-4-yl]cyclopropane-1-carboxamide?
N-(4-ethoxyphenyl)-2-[3-[4-(3-methylbutoxy)phenyl]-1-phenylpyrazol-4-yl]cyclopropane-1-carboxamide has a molecular weight of 509.65 g/mol, XLogP of 7.11, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-ethoxyphenyl)-2-[3-[4-(3-methylbutoxy)phenyl]-1-phenylpyrazol-4-yl]cyclopropane-1-carboxamide is sourced from PubChem (CID 139582280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).