ethyl 3-[[1-[(2-chloro-4-fluorophenyl)methyl]pyrazol-4-yl]carbamoyl]-1-methylpyrazole-5-carboxylate

C18H17ClFN5O3 — CID 19267124

IUPACethyl 3-[[1-[(2-chloro-4-fluorophenyl)methyl]pyrazol-4-yl]carbamoyl]-1-methylpyrazole-5-carboxylate
SMILESCCOC(=O)c1cc(C(=O)Nc2cnn(Cc3ccc(F)cc3Cl)c2)nn1C
InChIInChI=1S/C18H17ClFN5O3/c1-3-28-18(27)16-7-15(23-24(16)2)17(26)22-13-8-21-25(10-13)9-11-4-5-12(20)6-14(11)19/h4-8,10H,3,9H2,1-2H3,(H,22,26)
InChIKeyIBTSWILUXPXGJE-UHFFFAOYSA-N
MW405.82 g/mol
LogP2.89
Rot. Bonds6

About ethyl 3-[[1-[(2-chloro-4-fluorophenyl)methyl]pyrazol-4-yl]carbamoyl]-1-methylpyrazole-5-carboxylate

ethyl 3-[[1-[(2-chloro-4-fluorophenyl)methyl]pyrazol-4-yl]carbamoyl]-1-methylpyrazole-5-carboxylate (PubChem CID 19267124) has the molecular formula C18H17ClFN5O3 and a molecular weight of 405.82 g/mol. Its IUPAC name is ethyl 3-[[1-[(2-chloro-4-fluorophenyl)methyl]pyrazol-4-yl]carbamoyl]-1-methylpyrazole-5-carboxylate.

Molecular Properties

Compound Nameethyl 3-[[1-[(2-chloro-4-fluorophenyl)methyl]pyrazol-4-yl]carbamoyl]-1-methylpyrazole-5-carboxylate
PubChem CID19267124
Molecular FormulaC18H17ClFN5O3
Molecular Weight405.82 g/mol
Exact Mass405.10
IUPAC Nameethyl 3-[[1-[(2-chloro-4-fluorophenyl)methyl]pyrazol-4-yl]carbamoyl]-1-methylpyrazole-5-carboxylate
SMILESCCOC(=O)c1cc(C(=O)Nc2cnn(Cc3ccc(F)cc3Cl)c2)nn1C
InChIInChI=1S/C18H17ClFN5O3/c1-3-28-18(27)16-7-15(23-24(16)2)17(26)22-13-8-21-25(10-13)9-11-4-5-12(20)6-14(11)19/h4-8,10H,3,9H2,1-2H3,(H,22,26)
InChIKeyIBTSWILUXPXGJE-UHFFFAOYSA-N
XLogP2.89
TPSA91.04 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.82
LogP ≤ 52.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-[1-[(2-chloro-4-fluorophenyl)methyl]pyrazol-4-yl]-1-methyl-5-(trifluoromethyl)pyrazole-3-carboxamide
CID 19267705
ethyl 4-[[1-[(2-chloro-4-fluorophenyl)methyl]pyrazol-4-yl]carbamothioylamino]benzoate
CID 19343957
N-[1-[(2-chloro-4-fluorophenyl)methyl]pyrazol-4-yl]propanamide
CID 19336125
N-[1-[(2-chloro-4-fluorophenyl)methyl]pyrazol-4-yl]-1-methylpyrazole-4-carboxamide
CID 19474621
N-[1-[(2-chloro-4-fluorophenyl)methyl]pyrazol-4-yl]-3-methylbenzamide
CID 19412652
N-[1-[(2-chloro-4-fluorophenyl)methyl]pyrazol-4-yl]-2-methoxyacetamide
CID 39853882
N-[1-[(2-chloro-4-fluorophenyl)methyl]pyrazol-4-yl]-3-[(4-ethylphenoxy)methyl]benzamide
CID 19412693
N-[1-[(2-chloro-4-fluorophenyl)methyl]pyrazol-4-yl]-5-methyl-7-(1,1,2,2,2-pentafluoroethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 19455890
N-[1-[(2-chloro-4-fluorophenyl)methyl]pyrazol-4-yl]-1-[(2,6-dimethoxyphenoxy)methyl]pyrazole-3-carboxamide
CID 19277195
N-[1-[(2-chloro-4-fluorophenyl)methyl]pyrazol-4-yl]-5-phenyl-1,2-oxazole-3-carboxamide
CID 4865164
N-[1-[(2-chloro-4-fluorophenyl)methyl]pyrazol-4-yl]-4-[(2-chloro-5-methylphenoxy)methyl]benzamide
CID 19336064
4-bromo-N-[1-[(2-chloro-4-fluorophenyl)methyl]pyrazol-4-yl]-1H-pyrazole-5-carboxamide
CID 19511356

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[[1-[(2-chloro-4-fluorophenyl)methyl]pyrazol-4-yl]carbamoyl]-1-methylpyrazole-5-carboxylate?
The IUPAC name of ethyl 3-[[1-[(2-chloro-4-fluorophenyl)methyl]pyrazol-4-yl]carbamoyl]-1-methylpyrazole-5-carboxylate (CID 19267124) is ethyl 3-[[1-[(2-chloro-4-fluorophenyl)methyl]pyrazol-4-yl]carbamoyl]-1-methylpyrazole-5-carboxylate.
What is the SMILES notation for ethyl 3-[[1-[(2-chloro-4-fluorophenyl)methyl]pyrazol-4-yl]carbamoyl]-1-methylpyrazole-5-carboxylate?
The canonical SMILES for ethyl 3-[[1-[(2-chloro-4-fluorophenyl)methyl]pyrazol-4-yl]carbamoyl]-1-methylpyrazole-5-carboxylate is CCOC(=O)c1cc(C(=O)Nc2cnn(Cc3ccc(F)cc3Cl)c2)nn1C.
What is the InChIKey of ethyl 3-[[1-[(2-chloro-4-fluorophenyl)methyl]pyrazol-4-yl]carbamoyl]-1-methylpyrazole-5-carboxylate?
The InChIKey is IBTSWILUXPXGJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17ClFN5O3/c1-3-28-18(27)16-7-15(23-24(16)2)17(26)22-13-8-21-25(10-13)9-11-4-5-12(20)6-14(11)19/h4-8,10H,3,9H2,1-2H3,(H,22,26).
What are the key properties of ethyl 3-[[1-[(2-chloro-4-fluorophenyl)methyl]pyrazol-4-yl]carbamoyl]-1-methylpyrazole-5-carboxylate?
ethyl 3-[[1-[(2-chloro-4-fluorophenyl)methyl]pyrazol-4-yl]carbamoyl]-1-methylpyrazole-5-carboxylate has a molecular weight of 405.82 g/mol, XLogP of 2.89, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[[1-[(2-chloro-4-fluorophenyl)methyl]pyrazol-4-yl]carbamoyl]-1-methylpyrazole-5-carboxylate is sourced from PubChem (CID 19267124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).