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

C19H17Cl2FN4O2 — CID 19396704

IUPACN-[4-chloro-1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]-5-methyl-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide
SMILESCC1CCc2onc(C(=O)Nc3nn(Cc4c(F)cccc4Cl)cc3Cl)c2C1
InChIInChI=1S/C19H17Cl2FN4O2/c1-10-5-6-16-11(7-10)17(25-28-16)19(27)23-18-14(21)9-26(24-18)8-12-13(20)3-2-4-15(12)22/h2-4,9-10H,5-8H2,1H3,(H,23,24,27)
InChIKeyWKWSNDISSZFAIK-UHFFFAOYSA-N
MW423.28 g/mol
LogP4.74
Rot. Bonds4

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

N-[4-chloro-1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]-5-methyl-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide (PubChem CID 19396704) has the molecular formula C19H17Cl2FN4O2 and a molecular weight of 423.28 g/mol. Its IUPAC name is N-[4-chloro-1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]-5-methyl-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide.

Molecular Properties

Compound NameN-[4-chloro-1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]-5-methyl-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide
PubChem CID19396704
Molecular FormulaC19H17Cl2FN4O2
Molecular Weight423.28 g/mol
Exact Mass422.07
IUPAC NameN-[4-chloro-1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]-5-methyl-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide
SMILESCC1CCc2onc(C(=O)Nc3nn(Cc4c(F)cccc4Cl)cc3Cl)c2C1
InChIInChI=1S/C19H17Cl2FN4O2/c1-10-5-6-16-11(7-10)17(25-28-16)19(27)23-18-14(21)9-26(24-18)8-12-13(20)3-2-4-15(12)22/h2-4,9-10H,5-8H2,1H3,(H,23,24,27)
InChIKeyWKWSNDISSZFAIK-UHFFFAOYSA-N
XLogP4.74
TPSA72.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.28
LogP ≤ 54.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[4-chloro-1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]-4-[(3,5-dimethylphenoxy)methyl]-5-methyl-1,2-oxazole-3-carboxamide
CID 19444359
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
N-[4-chloro-1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]-4-[(2,4-dimethylphenoxy)methyl]-5-methyl-1,2-oxazole-3-carboxamide
CID 19484277
N-[4-chloro-1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]-1-methylpyrazole-3-carboxamide
CID 19262558
N-[(4-chloro-1-ethylpyrazol-3-yl)methyl]-5-methyl-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide
CID 19333035
5-methyl-N-[1-[(2,3,4,6-tetrafluorophenyl)methyl]pyrazol-4-yl]-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide
CID 19408025
[4-[(2,6-dichlorophenyl)methyl]piperazin-1-yl]-(5-methyl-4,5,6,7-tetrahydro-1,2-benzoxazol-3-yl)methanone
CID 19327688
4-chloro-N-[4-chloro-1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]-1,3-dimethylpyrazole-5-carboxamide
CID 19477019
N-[1-[(3,4-dichlorophenyl)methyl]pyrazol-3-yl]-5-methyl-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide
CID 19396482
N-[4-chloro-1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]-4-[(4-fluorophenoxy)methyl]benzamide
CID 19396648
N-[4-chloro-1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]-5-[(2-chlorophenoxy)methyl]furan-2-carboxamide
CID 19396570
3-[3-[[4-chloro-1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]carbamoyl]pyrazol-1-yl]propanoic acid
CID 19506618

Frequently Asked Questions

What is the IUPAC name of N-[4-chloro-1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]-5-methyl-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide?
The IUPAC name of 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) is N-[4-chloro-1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]-5-methyl-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide.
What is the SMILES notation for N-[4-chloro-1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]-5-methyl-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide?
The canonical SMILES for N-[4-chloro-1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]-5-methyl-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide is CC1CCc2onc(C(=O)Nc3nn(Cc4c(F)cccc4Cl)cc3Cl)c2C1.
What is the InChIKey of N-[4-chloro-1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]-5-methyl-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide?
The InChIKey is WKWSNDISSZFAIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17Cl2FN4O2/c1-10-5-6-16-11(7-10)17(25-28-16)19(27)23-18-14(21)9-26(24-18)8-12-13(20)3-2-4-15(12)22/h2-4,9-10H,5-8H2,1H3,(H,23,24,27).
What are the key properties of N-[4-chloro-1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]-5-methyl-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide?
N-[4-chloro-1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]-5-methyl-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide has a molecular weight of 423.28 g/mol, XLogP of 4.74, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-chloro-1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]-5-methyl-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide is sourced from PubChem (CID 19396704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).