N-[1-[(3,4-dichlorophenyl)methyl]pyrazol-3-yl]-5-methyl-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide

C19H18Cl2N4O2 — CID 19396482

IUPACN-[1-[(3,4-dichlorophenyl)methyl]pyrazol-3-yl]-5-methyl-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide
SMILESCC1CCc2onc(C(=O)Nc3ccn(Cc4ccc(Cl)c(Cl)c4)n3)c2C1
InChIInChI=1S/C19H18Cl2N4O2/c1-11-2-5-16-13(8-11)18(24-27-16)19(26)22-17-6-7-25(23-17)10-12-3-4-14(20)15(21)9-12/h3-4,6-7,9,11H,2,5,8,10H2,1H3,(H,22,23,26)
InChIKeyQKKBDHZIHXTETM-UHFFFAOYSA-N
MW405.29 g/mol
LogP4.60
Rot. Bonds4

About N-[1-[(3,4-dichlorophenyl)methyl]pyrazol-3-yl]-5-methyl-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide

N-[1-[(3,4-dichlorophenyl)methyl]pyrazol-3-yl]-5-methyl-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide (PubChem CID 19396482) has the molecular formula C19H18Cl2N4O2 and a molecular weight of 405.29 g/mol. Its IUPAC name is N-[1-[(3,4-dichlorophenyl)methyl]pyrazol-3-yl]-5-methyl-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide.

Molecular Properties

Compound NameN-[1-[(3,4-dichlorophenyl)methyl]pyrazol-3-yl]-5-methyl-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide
PubChem CID19396482
Molecular FormulaC19H18Cl2N4O2
Molecular Weight405.29 g/mol
Exact Mass404.08
IUPAC NameN-[1-[(3,4-dichlorophenyl)methyl]pyrazol-3-yl]-5-methyl-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide
SMILESCC1CCc2onc(C(=O)Nc3ccn(Cc4ccc(Cl)c(Cl)c4)n3)c2C1
InChIInChI=1S/C19H18Cl2N4O2/c1-11-2-5-16-13(8-11)18(24-27-16)19(26)22-17-6-7-25(23-17)10-12-3-4-14(20)15(21)9-12/h3-4,6-7,9,11H,2,5,8,10H2,1H3,(H,22,23,26)
InChIKeyQKKBDHZIHXTETM-UHFFFAOYSA-N
XLogP4.60
TPSA72.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.29
LogP ≤ 54.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[1-[(3,4-dichlorophenyl)methyl]-5-methylpyrazol-3-yl]-5-methyl-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide
CID 19393174
5-methyl-N-[1-[(2,3,5,6-tetrafluorophenyl)methyl]pyrazol-3-yl]-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide
CID 19286649
5-tert-butyl-N-[1-[(4-chlorophenyl)methyl]pyrazol-3-yl]-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide
CID 19283827
5-tert-butyl-N-[1-[(4-fluorophenyl)methyl]pyrazol-3-yl]-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide
CID 19285245
N-[1-[(3-chloro-4-methoxyphenyl)methyl]pyrazol-4-yl]-5-methyl-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide
CID 171140757
(5S)-N-(4-ethylphenyl)-5-methyl-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide
CID 40660402
N-[2-chloro-5-(trifluoromethyl)phenyl]-5-methyl-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide
CID 17254460
N-[1-[(3,4-dichlorophenyl)methyl]pyrazol-3-yl]-2-ethylpyrazole-3-carboxamide
CID 19398838
5-methyl-N-(4-methyl-2-pyridinyl)-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide
CID 17254425
N-[4-chloro-1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]-5-methyl-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide
CID 19396704
N-[(4-chloro-1-ethylpyrazol-3-yl)methyl]-5-methyl-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide
CID 19333035
N-[4-(diethylamino)phenyl]-5-methyl-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide
CID 19581940

Frequently Asked Questions

What is the IUPAC name of N-[1-[(3,4-dichlorophenyl)methyl]pyrazol-3-yl]-5-methyl-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide?
The IUPAC name of N-[1-[(3,4-dichlorophenyl)methyl]pyrazol-3-yl]-5-methyl-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide (CID 19396482) is N-[1-[(3,4-dichlorophenyl)methyl]pyrazol-3-yl]-5-methyl-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide.
What is the SMILES notation for N-[1-[(3,4-dichlorophenyl)methyl]pyrazol-3-yl]-5-methyl-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide?
The canonical SMILES for N-[1-[(3,4-dichlorophenyl)methyl]pyrazol-3-yl]-5-methyl-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide is CC1CCc2onc(C(=O)Nc3ccn(Cc4ccc(Cl)c(Cl)c4)n3)c2C1.
What is the InChIKey of N-[1-[(3,4-dichlorophenyl)methyl]pyrazol-3-yl]-5-methyl-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide?
The InChIKey is QKKBDHZIHXTETM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18Cl2N4O2/c1-11-2-5-16-13(8-11)18(24-27-16)19(26)22-17-6-7-25(23-17)10-12-3-4-14(20)15(21)9-12/h3-4,6-7,9,11H,2,5,8,10H2,1H3,(H,22,23,26).
What are the key properties of N-[1-[(3,4-dichlorophenyl)methyl]pyrazol-3-yl]-5-methyl-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide?
N-[1-[(3,4-dichlorophenyl)methyl]pyrazol-3-yl]-5-methyl-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide has a molecular weight of 405.29 g/mol, XLogP of 4.60, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[(3,4-dichlorophenyl)methyl]pyrazol-3-yl]-5-methyl-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide is sourced from PubChem (CID 19396482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).