ethyl 5-amino-1-[4-[[1-[(4-chlorophenyl)methyl]piperidin-4-yl]methylcarbamoyl]phenyl]pyrazole-4-carboxylate

C26H30ClN5O3 — CID 46363442

IUPACethyl 5-amino-1-[4-[[1-[(4-chlorophenyl)methyl]piperidin-4-yl]methylcarbamoyl]phenyl]pyrazole-4-carboxylate
SMILESCCOC(=O)c1cnn(-c2ccc(C(=O)NCC3CCN(Cc4ccc(Cl)cc4)CC3)cc2)c1N
InChIInChI=1S/C26H30ClN5O3/c1-2-35-26(34)23-16-30-32(24(23)28)22-9-5-20(6-10-22)25(33)29-15-18-11-13-31(14-12-18)17-19-3-7-21(27)8-4-19/h3-10,16,18H,2,11-15,17,28H2,1H3,(H,29,33)
InChIKeyLBBPHXTVQYEJDV-UHFFFAOYSA-N
MW496.01 g/mol
LogP3.93
Rot. Bonds8

About ethyl 5-amino-1-[4-[[1-[(4-chlorophenyl)methyl]piperidin-4-yl]methylcarbamoyl]phenyl]pyrazole-4-carboxylate

ethyl 5-amino-1-[4-[[1-[(4-chlorophenyl)methyl]piperidin-4-yl]methylcarbamoyl]phenyl]pyrazole-4-carboxylate (PubChem CID 46363442) has the molecular formula C26H30ClN5O3 and a molecular weight of 496.01 g/mol. Its IUPAC name is ethyl 5-amino-1-[4-[[1-[(4-chlorophenyl)methyl]piperidin-4-yl]methylcarbamoyl]phenyl]pyrazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 5-amino-1-[4-[[1-[(4-chlorophenyl)methyl]piperidin-4-yl]methylcarbamoyl]phenyl]pyrazole-4-carboxylate
PubChem CID46363442
Molecular FormulaC26H30ClN5O3
Molecular Weight496.01 g/mol
Exact Mass495.20
IUPAC Nameethyl 5-amino-1-[4-[[1-[(4-chlorophenyl)methyl]piperidin-4-yl]methylcarbamoyl]phenyl]pyrazole-4-carboxylate
SMILESCCOC(=O)c1cnn(-c2ccc(C(=O)NCC3CCN(Cc4ccc(Cl)cc4)CC3)cc2)c1N
InChIInChI=1S/C26H30ClN5O3/c1-2-35-26(34)23-16-30-32(24(23)28)22-9-5-20(6-10-22)25(33)29-15-18-11-13-31(14-12-18)17-19-3-7-21(27)8-4-19/h3-10,16,18H,2,11-15,17,28H2,1H3,(H,29,33)
InChIKeyLBBPHXTVQYEJDV-UHFFFAOYSA-N
XLogP3.93
TPSA102.48 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.01
LogP ≤ 53.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

ethyl 5-amino-1-[4-(propylcarbamoyl)phenyl]pyrazole-4-carboxylate
CID 46363367
N-[[1-[(4-chlorophenyl)methyl]piperidin-4-yl]methyl]-4-hydroxybenzamide
CID 58933474
ethyl 5-amino-1-[4-(3-phenylpropylcarbamoyl)phenyl]pyrazole-4-carboxylate
CID 46363360
ethyl 5-amino-1-(4-carbamoylphenyl)pyrazole-4-carboxylate
CID 82365389
ethyl 5-amino-1-[4-[(2-benzyl-1,3-dihydroisoindol-5-yl)carbamoyl]phenyl]pyrazole-4-carboxylate
CID 46363466
ethyl 5-amino-1-[4-(4-ethylpiperazine-1-carbonyl)phenyl]pyrazole-4-carboxylate
CID 46363328
ethyl 5-amino-1-[4-[(5-chloro-2,4-dimethoxyphenyl)carbamoyl]phenyl]pyrazole-4-carboxylate
CID 46363346
ethyl 5-amino-1-[4-[2-(1H-imidazol-5-yl)ethylcarbamoyl]phenyl]pyrazole-4-carboxylate
CID 46363368
ethyl 5-amino-1-[(4-chlorophenyl)methyl]pyrazole-4-carboxylate
CID 778101
ethyl 5-amino-1-[4-(1-phenylethylcarbamoyl)phenyl]pyrazole-4-carboxylate
CID 46363371
ethane;ethyl 5-amino-1-[(4-chlorophenyl)methyl]pyrazole-4-carboxylate
CID 144730846
ethyl 5-amino-1-(4-chloro-3-fluorophenyl)pyrazole-4-carboxylate
CID 79150341

Frequently Asked Questions

What is the IUPAC name of ethyl 5-amino-1-[4-[[1-[(4-chlorophenyl)methyl]piperidin-4-yl]methylcarbamoyl]phenyl]pyrazole-4-carboxylate?
The IUPAC name of ethyl 5-amino-1-[4-[[1-[(4-chlorophenyl)methyl]piperidin-4-yl]methylcarbamoyl]phenyl]pyrazole-4-carboxylate (CID 46363442) is ethyl 5-amino-1-[4-[[1-[(4-chlorophenyl)methyl]piperidin-4-yl]methylcarbamoyl]phenyl]pyrazole-4-carboxylate.
What is the SMILES notation for ethyl 5-amino-1-[4-[[1-[(4-chlorophenyl)methyl]piperidin-4-yl]methylcarbamoyl]phenyl]pyrazole-4-carboxylate?
The canonical SMILES for ethyl 5-amino-1-[4-[[1-[(4-chlorophenyl)methyl]piperidin-4-yl]methylcarbamoyl]phenyl]pyrazole-4-carboxylate is CCOC(=O)c1cnn(-c2ccc(C(=O)NCC3CCN(Cc4ccc(Cl)cc4)CC3)cc2)c1N.
What is the InChIKey of ethyl 5-amino-1-[4-[[1-[(4-chlorophenyl)methyl]piperidin-4-yl]methylcarbamoyl]phenyl]pyrazole-4-carboxylate?
The InChIKey is LBBPHXTVQYEJDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30ClN5O3/c1-2-35-26(34)23-16-30-32(24(23)28)22-9-5-20(6-10-22)25(33)29-15-18-11-13-31(14-12-18)17-19-3-7-21(27)8-4-19/h3-10,16,18H,2,11-15,17,28H2,1H3,(H,29,33).
What are the key properties of ethyl 5-amino-1-[4-[[1-[(4-chlorophenyl)methyl]piperidin-4-yl]methylcarbamoyl]phenyl]pyrazole-4-carboxylate?
ethyl 5-amino-1-[4-[[1-[(4-chlorophenyl)methyl]piperidin-4-yl]methylcarbamoyl]phenyl]pyrazole-4-carboxylate has a molecular weight of 496.01 g/mol, XLogP of 3.93, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-amino-1-[4-[[1-[(4-chlorophenyl)methyl]piperidin-4-yl]methylcarbamoyl]phenyl]pyrazole-4-carboxylate is sourced from PubChem (CID 46363442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).