N-[5-[4-[[(4-chlorophenyl)carbamoylamino]methyl]phenyl]-1H-pyrazol-3-yl]-4-(2-morpholin-4-ylethoxy)benzamide

C30H31ClN6O4 — CID 71659102

IUPACN-[5-[4-[[(4-chlorophenyl)carbamoylamino]methyl]phenyl]-1H-pyrazol-3-yl]-4-(2-morpholin-4-ylethoxy)benzamide
SMILESO=C(NCc1ccc(-c2cc(NC(=O)c3ccc(OCCN4CCOCC4)cc3)n[nH]2)cc1)Nc1ccc(Cl)cc1
InChIInChI=1S/C30H31ClN6O4/c31-24-7-9-25(10-8-24)33-30(39)32-20-21-1-3-22(4-2-21)27-19-28(36-35-27)34-29(38)23-5-11-26(12-6-23)41-18-15-37-13-16-40-17-14-37/h1-12,19H,13-18,20H2,(H2,32,33,39)(H2,34,35,36,38)
InChIKeyVWMMGKJBLQKXLI-UHFFFAOYSA-N
MW575.07 g/mol
LogP5.02
Rot. Bonds10

About N-[5-[4-[[(4-chlorophenyl)carbamoylamino]methyl]phenyl]-1H-pyrazol-3-yl]-4-(2-morpholin-4-ylethoxy)benzamide

N-[5-[4-[[(4-chlorophenyl)carbamoylamino]methyl]phenyl]-1H-pyrazol-3-yl]-4-(2-morpholin-4-ylethoxy)benzamide (PubChem CID 71659102) has the molecular formula C30H31ClN6O4 and a molecular weight of 575.07 g/mol. Its IUPAC name is N-[5-[4-[[(4-chlorophenyl)carbamoylamino]methyl]phenyl]-1H-pyrazol-3-yl]-4-(2-morpholin-4-ylethoxy)benzamide.

Molecular Properties

Compound NameN-[5-[4-[[(4-chlorophenyl)carbamoylamino]methyl]phenyl]-1H-pyrazol-3-yl]-4-(2-morpholin-4-ylethoxy)benzamide
PubChem CID71659102
Molecular FormulaC30H31ClN6O4
Molecular Weight575.07 g/mol
Exact Mass574.21
IUPAC NameN-[5-[4-[[(4-chlorophenyl)carbamoylamino]methyl]phenyl]-1H-pyrazol-3-yl]-4-(2-morpholin-4-ylethoxy)benzamide
SMILESO=C(NCc1ccc(-c2cc(NC(=O)c3ccc(OCCN4CCOCC4)cc3)n[nH]2)cc1)Nc1ccc(Cl)cc1
InChIInChI=1S/C30H31ClN6O4/c31-24-7-9-25(10-8-24)33-30(39)32-20-21-1-3-22(4-2-21)27-19-28(36-35-27)34-29(38)23-5-11-26(12-6-23)41-18-15-37-13-16-40-17-14-37/h1-12,19H,13-18,20H2,(H2,32,33,39)(H2,34,35,36,38)
InChIKeyVWMMGKJBLQKXLI-UHFFFAOYSA-N
XLogP5.02
TPSA120.61 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500575.07
LogP ≤ 55.02
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[5-[4-[[(4-chlorophenyl)carbamoylamino]methyl]phenyl]-1H-pyrazol-3-yl]-4-(2-morpholin-4-ylethoxy)benzamide?
The IUPAC name of N-[5-[4-[[(4-chlorophenyl)carbamoylamino]methyl]phenyl]-1H-pyrazol-3-yl]-4-(2-morpholin-4-ylethoxy)benzamide (CID 71659102) is N-[5-[4-[[(4-chlorophenyl)carbamoylamino]methyl]phenyl]-1H-pyrazol-3-yl]-4-(2-morpholin-4-ylethoxy)benzamide.
What is the SMILES notation for N-[5-[4-[[(4-chlorophenyl)carbamoylamino]methyl]phenyl]-1H-pyrazol-3-yl]-4-(2-morpholin-4-ylethoxy)benzamide?
The canonical SMILES for N-[5-[4-[[(4-chlorophenyl)carbamoylamino]methyl]phenyl]-1H-pyrazol-3-yl]-4-(2-morpholin-4-ylethoxy)benzamide is O=C(NCc1ccc(-c2cc(NC(=O)c3ccc(OCCN4CCOCC4)cc3)n[nH]2)cc1)Nc1ccc(Cl)cc1.
What is the InChIKey of N-[5-[4-[[(4-chlorophenyl)carbamoylamino]methyl]phenyl]-1H-pyrazol-3-yl]-4-(2-morpholin-4-ylethoxy)benzamide?
The InChIKey is VWMMGKJBLQKXLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31ClN6O4/c31-24-7-9-25(10-8-24)33-30(39)32-20-21-1-3-22(4-2-21)27-19-28(36-35-27)34-29(38)23-5-11-26(12-6-23)41-18-15-37-13-16-40-17-14-37/h1-12,19H,13-18,20H2,(H2,32,33,39)(H2,34,35,36,38).
What are the key properties of N-[5-[4-[[(4-chlorophenyl)carbamoylamino]methyl]phenyl]-1H-pyrazol-3-yl]-4-(2-morpholin-4-ylethoxy)benzamide?
N-[5-[4-[[(4-chlorophenyl)carbamoylamino]methyl]phenyl]-1H-pyrazol-3-yl]-4-(2-morpholin-4-ylethoxy)benzamide has a molecular weight of 575.07 g/mol, XLogP of 5.02, 10 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[4-[[(4-chlorophenyl)carbamoylamino]methyl]phenyl]-1H-pyrazol-3-yl]-4-(2-morpholin-4-ylethoxy)benzamide is sourced from PubChem (CID 71659102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).