N-[4-[[5-[(4-chloro-5-methyl-2-propan-2-ylphenoxy)methyl]furan-2-carbonyl]amino]phenyl]-1-methylpyrazole-3-carboxamide

C27H27ClN4O4 — CID 19448686

IUPACN-[4-[[5-[(4-chloro-5-methyl-2-propan-2-ylphenoxy)methyl]furan-2-carbonyl]amino]phenyl]-1-methylpyrazole-3-carboxamide
SMILESCc1cc(OCc2ccc(C(=O)Nc3ccc(NC(=O)c4ccn(C)n4)cc3)o2)c(C(C)C)cc1Cl
InChIInChI=1S/C27H27ClN4O4/c1-16(2)21-14-22(28)17(3)13-25(21)35-15-20-9-10-24(36-20)27(34)30-19-7-5-18(6-8-19)29-26(33)23-11-12-32(4)31-23/h5-14,16H,15H2,1-4H3,(H,29,33)(H,30,34)
InChIKeyYRNJQKLKMRALJJ-UHFFFAOYSA-N
MW506.99 g/mol
LogP6.18
Rot. Bonds8

About N-[4-[[5-[(4-chloro-5-methyl-2-propan-2-ylphenoxy)methyl]furan-2-carbonyl]amino]phenyl]-1-methylpyrazole-3-carboxamide

N-[4-[[5-[(4-chloro-5-methyl-2-propan-2-ylphenoxy)methyl]furan-2-carbonyl]amino]phenyl]-1-methylpyrazole-3-carboxamide (PubChem CID 19448686) has the molecular formula C27H27ClN4O4 and a molecular weight of 506.99 g/mol. Its IUPAC name is N-[4-[[5-[(4-chloro-5-methyl-2-propan-2-ylphenoxy)methyl]furan-2-carbonyl]amino]phenyl]-1-methylpyrazole-3-carboxamide.

Molecular Properties

Compound NameN-[4-[[5-[(4-chloro-5-methyl-2-propan-2-ylphenoxy)methyl]furan-2-carbonyl]amino]phenyl]-1-methylpyrazole-3-carboxamide
PubChem CID19448686
Molecular FormulaC27H27ClN4O4
Molecular Weight506.99 g/mol
Exact Mass506.17
IUPAC NameN-[4-[[5-[(4-chloro-5-methyl-2-propan-2-ylphenoxy)methyl]furan-2-carbonyl]amino]phenyl]-1-methylpyrazole-3-carboxamide
SMILESCc1cc(OCc2ccc(C(=O)Nc3ccc(NC(=O)c4ccn(C)n4)cc3)o2)c(C(C)C)cc1Cl
InChIInChI=1S/C27H27ClN4O4/c1-16(2)21-14-22(28)17(3)13-25(21)35-15-20-9-10-24(36-20)27(34)30-19-7-5-18(6-8-19)29-26(33)23-11-12-32(4)31-23/h5-14,16H,15H2,1-4H3,(H,29,33)(H,30,34)
InChIKeyYRNJQKLKMRALJJ-UHFFFAOYSA-N
XLogP6.18
TPSA98.39 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.99
LogP ≤ 56.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

5-[(4-chloro-5-methyl-2-propan-2-ylphenoxy)methyl]-N-(4-ethylphenyl)furan-2-carboxamide
CID 19447024
5-[(4-chloro-5-methyl-2-propan-2-ylphenoxy)methyl]-N-pyridin-4-ylfuran-2-carboxamide
CID 19447010
5-[(4-chloro-5-methyl-2-propan-2-ylphenoxy)methyl]-N-(1,3,5-trimethylpyrazol-4-yl)furan-2-carboxamide
CID 19393451
1-methyl-N-[4-[[5-[(2,3,4,5,6-pentachlorophenoxy)methyl]furan-2-carbonyl]amino]phenyl]pyrazole-3-carboxamide
CID 19465959
5-[(4-chloro-5-methyl-2-propan-2-ylphenoxy)methyl]-N-[3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]furan-2-carboxamide
CID 19337948
5-[(4-chloro-5-methyl-2-propan-2-ylphenoxy)methyl]-N-[1-[(4-chlorophenyl)methyl]-1,2,4-triazol-3-yl]furan-2-carboxamide
CID 19448655
5-[(4-chloro-5-methyl-2-propan-2-ylphenoxy)methyl]-N-(4-cyano-1-methylpyrazol-5-yl)furan-2-carboxamide
CID 19448690
N-[4-[[5-[(4-fluorophenoxy)methyl]furan-2-carbonyl]amino]phenyl]-1-methylpyrazole-3-carboxamide
CID 19413187
5-[(4-chloro-5-methyl-2-propan-2-ylphenoxy)methyl]-N-[1-[(3-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]furan-2-carboxamide
CID 19396034
5-[(4-chloro-5-methyl-2-propan-2-ylphenoxy)methyl]furan-2-carboxylate
CID 7015019
propan-2-yl 4-[[5-[(4-chloro-5-methyl-2-propan-2-ylphenoxy)methyl]furan-2-carbonyl]amino]-1-ethylpyrazole-3-carboxylate
CID 19404421
5-[(4-chloro-5-methyl-2-propan-2-ylphenoxy)methyl]-N-[1-(naphthalen-1-ylmethyl)pyrazol-4-yl]furan-2-carboxamide
CID 19397917

Frequently Asked Questions

What is the IUPAC name of N-[4-[[5-[(4-chloro-5-methyl-2-propan-2-ylphenoxy)methyl]furan-2-carbonyl]amino]phenyl]-1-methylpyrazole-3-carboxamide?
The IUPAC name of N-[4-[[5-[(4-chloro-5-methyl-2-propan-2-ylphenoxy)methyl]furan-2-carbonyl]amino]phenyl]-1-methylpyrazole-3-carboxamide (CID 19448686) is N-[4-[[5-[(4-chloro-5-methyl-2-propan-2-ylphenoxy)methyl]furan-2-carbonyl]amino]phenyl]-1-methylpyrazole-3-carboxamide.
What is the SMILES notation for N-[4-[[5-[(4-chloro-5-methyl-2-propan-2-ylphenoxy)methyl]furan-2-carbonyl]amino]phenyl]-1-methylpyrazole-3-carboxamide?
The canonical SMILES for N-[4-[[5-[(4-chloro-5-methyl-2-propan-2-ylphenoxy)methyl]furan-2-carbonyl]amino]phenyl]-1-methylpyrazole-3-carboxamide is Cc1cc(OCc2ccc(C(=O)Nc3ccc(NC(=O)c4ccn(C)n4)cc3)o2)c(C(C)C)cc1Cl.
What is the InChIKey of N-[4-[[5-[(4-chloro-5-methyl-2-propan-2-ylphenoxy)methyl]furan-2-carbonyl]amino]phenyl]-1-methylpyrazole-3-carboxamide?
The InChIKey is YRNJQKLKMRALJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27ClN4O4/c1-16(2)21-14-22(28)17(3)13-25(21)35-15-20-9-10-24(36-20)27(34)30-19-7-5-18(6-8-19)29-26(33)23-11-12-32(4)31-23/h5-14,16H,15H2,1-4H3,(H,29,33)(H,30,34).
What are the key properties of N-[4-[[5-[(4-chloro-5-methyl-2-propan-2-ylphenoxy)methyl]furan-2-carbonyl]amino]phenyl]-1-methylpyrazole-3-carboxamide?
N-[4-[[5-[(4-chloro-5-methyl-2-propan-2-ylphenoxy)methyl]furan-2-carbonyl]amino]phenyl]-1-methylpyrazole-3-carboxamide has a molecular weight of 506.99 g/mol, XLogP of 6.18, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[5-[(4-chloro-5-methyl-2-propan-2-ylphenoxy)methyl]furan-2-carbonyl]amino]phenyl]-1-methylpyrazole-3-carboxamide is sourced from PubChem (CID 19448686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).