tert-butyl 1-[(5-chloro-2-methoxyphenyl)methyl]pyrazole-4-carboxylate

C16H19ClN2O3 — CID 169109263

IUPACtert-butyl 1-[(5-chloro-2-methoxyphenyl)methyl]pyrazole-4-carboxylate
SMILESCOc1ccc(Cl)cc1Cn1cc(C(=O)OC(C)(C)C)cn1
InChIInChI=1S/C16H19ClN2O3/c1-16(2,3)22-15(20)12-8-18-19(10-12)9-11-7-13(17)5-6-14(11)21-4/h5-8,10H,9H2,1-4H3
InChIKeyYKZIQQGZJMTJFF-UHFFFAOYSA-N
MW322.79 g/mol
LogP3.55
Rot. Bonds4

About tert-butyl 1-[(5-chloro-2-methoxyphenyl)methyl]pyrazole-4-carboxylate

tert-butyl 1-[(5-chloro-2-methoxyphenyl)methyl]pyrazole-4-carboxylate (PubChem CID 169109263) has the molecular formula C16H19ClN2O3 and a molecular weight of 322.79 g/mol. Its IUPAC name is tert-butyl 1-[(5-chloro-2-methoxyphenyl)methyl]pyrazole-4-carboxylate.

Molecular Properties

Compound Nametert-butyl 1-[(5-chloro-2-methoxyphenyl)methyl]pyrazole-4-carboxylate
PubChem CID169109263
Molecular FormulaC16H19ClN2O3
Molecular Weight322.79 g/mol
Exact Mass322.11
IUPAC Nametert-butyl 1-[(5-chloro-2-methoxyphenyl)methyl]pyrazole-4-carboxylate
SMILESCOc1ccc(Cl)cc1Cn1cc(C(=O)OC(C)(C)C)cn1
InChIInChI=1S/C16H19ClN2O3/c1-16(2,3)22-15(20)12-8-18-19(10-12)9-11-7-13(17)5-6-14(11)21-4/h5-8,10H,9H2,1-4H3
InChIKeyYKZIQQGZJMTJFF-UHFFFAOYSA-N
XLogP3.55
TPSA53.35 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.79
LogP ≤ 53.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-[(5-chloro-2-methoxyphenyl)methyl]triazole-4-carboxylic acid
CID 62059281
1-[1-[(5-chloro-2-fluorophenyl)methyl]pyrazol-4-yl]-2,2,2-trifluoroethanone
CID 103049873
1-benzyl-N-(5-chloro-2-methoxyphenyl)pyrazole-4-carboxamide
CID 29202321
3-[(4-chloropyrazol-1-yl)methyl]-4-methoxybenzaldehyde
CID 3589177
(E)-3-[3-[(4-chloropyrazol-1-yl)methyl]-4-methoxyphenyl]-1-(3-methoxyphenyl)prop-2-en-1-one
CID 19560711
(5-chloro-2-methoxyphenyl)-(1-propylpyrazol-4-yl)methanone
CID 114963832
N-(5-chloro-2-methoxyphenyl)-1-ethylpyrazole-4-carboxamide
CID 35295311
[1-[(5-chloro-2-methoxyphenyl)methyl]triazol-4-yl]-phenylmethanone
CID 11438845
(E)-1-(4-chlorophenyl)-3-[4-methoxy-3-[(4-nitropyrazol-1-yl)methyl]phenyl]prop-2-en-1-one
CID 19551288
N-[1-[(5-chloro-2-methoxyphenyl)methyl]pyrazol-4-yl]-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide
CID 171140753
(E)-3-(1-benzylpyrazol-4-yl)-N-[(5-chloro-2-methoxyphenyl)methyl]-N-methylprop-2-enamide
CID 9183564
1-[(2-chlorophenyl)methyl]-N-[(2-methoxyphenyl)methyl]pyrazole-4-carboxamide
CID 51272109

Frequently Asked Questions

What is the IUPAC name of tert-butyl 1-[(5-chloro-2-methoxyphenyl)methyl]pyrazole-4-carboxylate?
The IUPAC name of tert-butyl 1-[(5-chloro-2-methoxyphenyl)methyl]pyrazole-4-carboxylate (CID 169109263) is tert-butyl 1-[(5-chloro-2-methoxyphenyl)methyl]pyrazole-4-carboxylate.
What is the SMILES notation for tert-butyl 1-[(5-chloro-2-methoxyphenyl)methyl]pyrazole-4-carboxylate?
The canonical SMILES for tert-butyl 1-[(5-chloro-2-methoxyphenyl)methyl]pyrazole-4-carboxylate is COc1ccc(Cl)cc1Cn1cc(C(=O)OC(C)(C)C)cn1.
What is the InChIKey of tert-butyl 1-[(5-chloro-2-methoxyphenyl)methyl]pyrazole-4-carboxylate?
The InChIKey is YKZIQQGZJMTJFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19ClN2O3/c1-16(2,3)22-15(20)12-8-18-19(10-12)9-11-7-13(17)5-6-14(11)21-4/h5-8,10H,9H2,1-4H3.
What are the key properties of tert-butyl 1-[(5-chloro-2-methoxyphenyl)methyl]pyrazole-4-carboxylate?
tert-butyl 1-[(5-chloro-2-methoxyphenyl)methyl]pyrazole-4-carboxylate has a molecular weight of 322.79 g/mol, XLogP of 3.55, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 1-[(5-chloro-2-methoxyphenyl)methyl]pyrazole-4-carboxylate is sourced from PubChem (CID 169109263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).