N-[3-[3-[2-[5-[(4-chlorobenzoyl)amino]-3-methylpyrazol-1-yl]-6-oxo-1H-pyrimidin-4-yl]propyl]-1-(4-methyl-6-oxo-1H-pyrimidin-2-yl)pyrazol-5-yl]furan-2-carboxamide

C31H27ClN10O5 — CID 155019927

IUPACN-[3-[3-[2-[5-[(4-chlorobenzoyl)amino]-3-methylpyrazol-1-yl]-6-oxo-1H-pyrimidin-4-yl]propyl]-1-(4-methyl-6-oxo-1H-pyrimidin-2-yl)pyrazol-5-yl]furan-2-carboxamide
SMILESCc1cc(=O)[nH]c(-n2nc(CCCc3cc(=O)[nH]c(-n4nc(C)cc4NC(=O)c4ccc(Cl)cc4)n3)cc2NC(=O)c2ccco2)n1
InChIInChI=1S/C31H27ClN10O5/c1-17-14-26(43)37-30(33-17)42-25(36-29(46)23-7-4-12-47-23)15-22(40-42)6-3-5-21-16-27(44)38-31(34-21)41-24(13-18(2)39-41)35-28(45)19-8-10-20(32)11-9-19/h4,7-16H,3,5-6H2,1-2H3,(H,35,45)(H,36,46)(H,33,37,43)(H,34,38,44)
InChIKeyRBNIDNLYYZROBD-UHFFFAOYSA-N
MW655.08 g/mol
LogP3.77
Rot. Bonds10

About N-[3-[3-[2-[5-[(4-chlorobenzoyl)amino]-3-methylpyrazol-1-yl]-6-oxo-1H-pyrimidin-4-yl]propyl]-1-(4-methyl-6-oxo-1H-pyrimidin-2-yl)pyrazol-5-yl]furan-2-carboxamide

N-[3-[3-[2-[5-[(4-chlorobenzoyl)amino]-3-methylpyrazol-1-yl]-6-oxo-1H-pyrimidin-4-yl]propyl]-1-(4-methyl-6-oxo-1H-pyrimidin-2-yl)pyrazol-5-yl]furan-2-carboxamide (PubChem CID 155019927) has the molecular formula C31H27ClN10O5 and a molecular weight of 655.08 g/mol. Its IUPAC name is N-[3-[3-[2-[5-[(4-chlorobenzoyl)amino]-3-methylpyrazol-1-yl]-6-oxo-1H-pyrimidin-4-yl]propyl]-1-(4-methyl-6-oxo-1H-pyrimidin-2-yl)pyrazol-5-yl]furan-2-carboxamide.

Molecular Properties

Compound NameN-[3-[3-[2-[5-[(4-chlorobenzoyl)amino]-3-methylpyrazol-1-yl]-6-oxo-1H-pyrimidin-4-yl]propyl]-1-(4-methyl-6-oxo-1H-pyrimidin-2-yl)pyrazol-5-yl]furan-2-carboxamide
PubChem CID155019927
Molecular FormulaC31H27ClN10O5
Molecular Weight655.08 g/mol
Exact Mass654.19
IUPAC NameN-[3-[3-[2-[5-[(4-chlorobenzoyl)amino]-3-methylpyrazol-1-yl]-6-oxo-1H-pyrimidin-4-yl]propyl]-1-(4-methyl-6-oxo-1H-pyrimidin-2-yl)pyrazol-5-yl]furan-2-carboxamide
SMILESCc1cc(=O)[nH]c(-n2nc(CCCc3cc(=O)[nH]c(-n4nc(C)cc4NC(=O)c4ccc(Cl)cc4)n3)cc2NC(=O)c2ccco2)n1
InChIInChI=1S/C31H27ClN10O5/c1-17-14-26(43)37-30(33-17)42-25(36-29(46)23-7-4-12-47-23)15-22(40-42)6-3-5-21-16-27(44)38-31(34-21)41-24(13-18(2)39-41)35-28(45)19-8-10-20(32)11-9-19/h4,7-16H,3,5-6H2,1-2H3,(H,35,45)(H,36,46)(H,33,37,43)(H,34,38,44)
InChIKeyRBNIDNLYYZROBD-UHFFFAOYSA-N
XLogP3.77
TPSA198.48 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds10
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500655.08
LogP ≤ 53.77
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

Analyze N-[3-[3-[2-[5-[(4-chlorobenzoyl)amino]-3-methylpyrazol-1-yl]-6-oxo-1H-pyrimidin-4-yl]propyl]-1-(4-methyl-6-oxo-1H-pyrimidin-2-yl)pyrazol-5-yl]furan-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[3-[3-[2-[5-[(4-chlorobenzoyl)amino]-3-methylpyrazol-1-yl]-6-oxo-1H-pyrimidin-4-yl]propyl]-1-(4-methyl-6-oxo-1H-pyrimidin-2-yl)pyrazol-5-yl]furan-2-carboxamide?
The IUPAC name of N-[3-[3-[2-[5-[(4-chlorobenzoyl)amino]-3-methylpyrazol-1-yl]-6-oxo-1H-pyrimidin-4-yl]propyl]-1-(4-methyl-6-oxo-1H-pyrimidin-2-yl)pyrazol-5-yl]furan-2-carboxamide (CID 155019927) is N-[3-[3-[2-[5-[(4-chlorobenzoyl)amino]-3-methylpyrazol-1-yl]-6-oxo-1H-pyrimidin-4-yl]propyl]-1-(4-methyl-6-oxo-1H-pyrimidin-2-yl)pyrazol-5-yl]furan-2-carboxamide.
What is the SMILES notation for N-[3-[3-[2-[5-[(4-chlorobenzoyl)amino]-3-methylpyrazol-1-yl]-6-oxo-1H-pyrimidin-4-yl]propyl]-1-(4-methyl-6-oxo-1H-pyrimidin-2-yl)pyrazol-5-yl]furan-2-carboxamide?
The canonical SMILES for N-[3-[3-[2-[5-[(4-chlorobenzoyl)amino]-3-methylpyrazol-1-yl]-6-oxo-1H-pyrimidin-4-yl]propyl]-1-(4-methyl-6-oxo-1H-pyrimidin-2-yl)pyrazol-5-yl]furan-2-carboxamide is Cc1cc(=O)[nH]c(-n2nc(CCCc3cc(=O)[nH]c(-n4nc(C)cc4NC(=O)c4ccc(Cl)cc4)n3)cc2NC(=O)c2ccco2)n1.
What is the InChIKey of N-[3-[3-[2-[5-[(4-chlorobenzoyl)amino]-3-methylpyrazol-1-yl]-6-oxo-1H-pyrimidin-4-yl]propyl]-1-(4-methyl-6-oxo-1H-pyrimidin-2-yl)pyrazol-5-yl]furan-2-carboxamide?
The InChIKey is RBNIDNLYYZROBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H27ClN10O5/c1-17-14-26(43)37-30(33-17)42-25(36-29(46)23-7-4-12-47-23)15-22(40-42)6-3-5-21-16-27(44)38-31(34-21)41-24(13-18(2)39-41)35-28(45)19-8-10-20(32)11-9-19/h4,7-16H,3,5-6H2,1-2H3,(H,35,45)(H,36,46)(H,33,37,43)(H,34,38,44).
What are the key properties of N-[3-[3-[2-[5-[(4-chlorobenzoyl)amino]-3-methylpyrazol-1-yl]-6-oxo-1H-pyrimidin-4-yl]propyl]-1-(4-methyl-6-oxo-1H-pyrimidin-2-yl)pyrazol-5-yl]furan-2-carboxamide?
N-[3-[3-[2-[5-[(4-chlorobenzoyl)amino]-3-methylpyrazol-1-yl]-6-oxo-1H-pyrimidin-4-yl]propyl]-1-(4-methyl-6-oxo-1H-pyrimidin-2-yl)pyrazol-5-yl]furan-2-carboxamide has a molecular weight of 655.08 g/mol, XLogP of 3.77, 10 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[3-[2-[5-[(4-chlorobenzoyl)amino]-3-methylpyrazol-1-yl]-6-oxo-1H-pyrimidin-4-yl]propyl]-1-(4-methyl-6-oxo-1H-pyrimidin-2-yl)pyrazol-5-yl]furan-2-carboxamide is sourced from PubChem (CID 155019927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).