3-(5-chloro-2,4-dihydroxyphenyl)-4-(4-methoxyphenyl)-N-propan-2-yl-1H-pyrazole-5-carboxamide

C20H20ClN3O4 — CID 135507483

IUPAC3-(5-chloro-2,4-dihydroxyphenyl)-4-(4-methoxyphenyl)-N-propan-2-yl-1H-pyrazole-5-carboxamide
SMILESCOc1ccc(-c2c(-c3cc(Cl)c(O)cc3O)n[nH]c2C(=O)NC(C)C)cc1
InChIInChI=1S/C20H20ClN3O4/c1-10(2)22-20(27)19-17(11-4-6-12(28-3)7-5-11)18(23-24-19)13-8-14(21)16(26)9-15(13)25/h4-10,25-26H,1-3H3,(H,22,27)(H,23,24)
InChIKeyRBHQGEWNBVFZRU-UHFFFAOYSA-N
MW401.85 g/mol
LogP3.96
Rot. Bonds5

About 3-(5-chloro-2,4-dihydroxyphenyl)-4-(4-methoxyphenyl)-N-propan-2-yl-1H-pyrazole-5-carboxamide

3-(5-chloro-2,4-dihydroxyphenyl)-4-(4-methoxyphenyl)-N-propan-2-yl-1H-pyrazole-5-carboxamide (PubChem CID 135507483) has the molecular formula C20H20ClN3O4 and a molecular weight of 401.85 g/mol. Its IUPAC name is 3-(5-chloro-2,4-dihydroxyphenyl)-4-(4-methoxyphenyl)-N-propan-2-yl-1H-pyrazole-5-carboxamide.

Molecular Properties

Compound Name3-(5-chloro-2,4-dihydroxyphenyl)-4-(4-methoxyphenyl)-N-propan-2-yl-1H-pyrazole-5-carboxamide
PubChem CID135507483
Molecular FormulaC20H20ClN3O4
Molecular Weight401.85 g/mol
Exact Mass401.11
IUPAC Name3-(5-chloro-2,4-dihydroxyphenyl)-4-(4-methoxyphenyl)-N-propan-2-yl-1H-pyrazole-5-carboxamide
SMILESCOc1ccc(-c2c(-c3cc(Cl)c(O)cc3O)n[nH]c2C(=O)NC(C)C)cc1
InChIInChI=1S/C20H20ClN3O4/c1-10(2)22-20(27)19-17(11-4-6-12(28-3)7-5-11)18(23-24-19)13-8-14(21)16(26)9-15(13)25/h4-10,25-26H,1-3H3,(H,22,27)(H,23,24)
InChIKeyRBHQGEWNBVFZRU-UHFFFAOYSA-N
XLogP3.96
TPSA107.47 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.85
LogP ≤ 53.96
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-(5-chloro-2,4-dihydroxyphenyl)-4-(4-methoxyphenyl)-N-propan-2-yl-1H-pyrazole-5-carboxamide?
The IUPAC name of 3-(5-chloro-2,4-dihydroxyphenyl)-4-(4-methoxyphenyl)-N-propan-2-yl-1H-pyrazole-5-carboxamide (CID 135507483) is 3-(5-chloro-2,4-dihydroxyphenyl)-4-(4-methoxyphenyl)-N-propan-2-yl-1H-pyrazole-5-carboxamide.
What is the SMILES notation for 3-(5-chloro-2,4-dihydroxyphenyl)-4-(4-methoxyphenyl)-N-propan-2-yl-1H-pyrazole-5-carboxamide?
The canonical SMILES for 3-(5-chloro-2,4-dihydroxyphenyl)-4-(4-methoxyphenyl)-N-propan-2-yl-1H-pyrazole-5-carboxamide is COc1ccc(-c2c(-c3cc(Cl)c(O)cc3O)n[nH]c2C(=O)NC(C)C)cc1.
What is the InChIKey of 3-(5-chloro-2,4-dihydroxyphenyl)-4-(4-methoxyphenyl)-N-propan-2-yl-1H-pyrazole-5-carboxamide?
The InChIKey is RBHQGEWNBVFZRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20ClN3O4/c1-10(2)22-20(27)19-17(11-4-6-12(28-3)7-5-11)18(23-24-19)13-8-14(21)16(26)9-15(13)25/h4-10,25-26H,1-3H3,(H,22,27)(H,23,24).
What are the key properties of 3-(5-chloro-2,4-dihydroxyphenyl)-4-(4-methoxyphenyl)-N-propan-2-yl-1H-pyrazole-5-carboxamide?
3-(5-chloro-2,4-dihydroxyphenyl)-4-(4-methoxyphenyl)-N-propan-2-yl-1H-pyrazole-5-carboxamide has a molecular weight of 401.85 g/mol, XLogP of 3.96, 5 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-chloro-2,4-dihydroxyphenyl)-4-(4-methoxyphenyl)-N-propan-2-yl-1H-pyrazole-5-carboxamide is sourced from PubChem (CID 135507483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).