3-[(3,5-diethyl-4-hydroxyphenyl)methylamino]-5-(4-methoxyanilino)-1H-pyrazole-4-carboxamide

C22H27N5O3 — CID 145112275

IUPAC3-[(3,5-diethyl-4-hydroxyphenyl)methylamino]-5-(4-methoxyanilino)-1H-pyrazole-4-carboxamide
SMILESCCc1cc(CNc2n[nH]c(Nc3ccc(OC)cc3)c2C(N)=O)cc(CC)c1O
InChIInChI=1S/C22H27N5O3/c1-4-14-10-13(11-15(5-2)19(14)28)12-24-21-18(20(23)29)22(27-26-21)25-16-6-8-17(30-3)9-7-16/h6-11,28H,4-5,12H2,1-3H3,(H2,23,29)(H3,24,25,26,27)
InChIKeyLMGORVQQSLFFPF-UHFFFAOYSA-N
MW409.49 g/mol
LogP3.70
Rot. Bonds9

About 3-[(3,5-diethyl-4-hydroxyphenyl)methylamino]-5-(4-methoxyanilino)-1H-pyrazole-4-carboxamide

3-[(3,5-diethyl-4-hydroxyphenyl)methylamino]-5-(4-methoxyanilino)-1H-pyrazole-4-carboxamide (PubChem CID 145112275) has the molecular formula C22H27N5O3 and a molecular weight of 409.49 g/mol. Its IUPAC name is 3-[(3,5-diethyl-4-hydroxyphenyl)methylamino]-5-(4-methoxyanilino)-1H-pyrazole-4-carboxamide.

Molecular Properties

Compound Name3-[(3,5-diethyl-4-hydroxyphenyl)methylamino]-5-(4-methoxyanilino)-1H-pyrazole-4-carboxamide
PubChem CID145112275
Molecular FormulaC22H27N5O3
Molecular Weight409.49 g/mol
Exact Mass409.21
IUPAC Name3-[(3,5-diethyl-4-hydroxyphenyl)methylamino]-5-(4-methoxyanilino)-1H-pyrazole-4-carboxamide
SMILESCCc1cc(CNc2n[nH]c(Nc3ccc(OC)cc3)c2C(N)=O)cc(CC)c1O
InChIInChI=1S/C22H27N5O3/c1-4-14-10-13(11-15(5-2)19(14)28)12-24-21-18(20(23)29)22(27-26-21)25-16-6-8-17(30-3)9-7-16/h6-11,28H,4-5,12H2,1-3H3,(H2,23,29)(H3,24,25,26,27)
InChIKeyLMGORVQQSLFFPF-UHFFFAOYSA-N
XLogP3.70
TPSA125.29 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.49
LogP ≤ 53.70
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

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Related Compounds

3-[(3,5-diethyl-4-hydroxyphenyl)methylamino]-5-[4-[4-(morpholine-4-carbonyl)piperazin-1-yl]anilino]-1H-pyrazole-4-carboxamide
CID 146526816
5-[3-chloro-4-(4-propan-2-ylpiperazin-1-yl)anilino]-3-[(3,5-diethyl-4-hydroxyphenyl)methylamino]-1H-pyrazole-4-carboxamide
CID 146527623
3-[(4-hydroxy-3-methoxyphenyl)methylamino]-5-(pyridin-3-ylamino)-1H-pyrazole-4-carboxamide
CID 71765561
3-[(4-hydroxyphenyl)methylamino]-5-[4-[(2-methylbenzoyl)amino]anilino]-1H-pyrazole-4-carboxamide
CID 145112264
3-[(4-hydroxyphenyl)methylamino]-5-(4-pyrazol-1-ylanilino)-1H-pyrazole-4-carboxamide
CID 71765636
5-(3-chloroanilino)-3-(1H-pyrrol-2-ylmethylamino)-1H-pyrazole-4-carboxamide
CID 71765595
2,6-dichloro-4-[(4-methoxyanilino)methyl]phenol
CID 126119272
2-[(4-methoxyphenyl)methylamino]pyridine-3-carboxamide
CID 28527658
7-[(2-amino-2-methylpropyl)amino]-2-(4-methoxyanilino)-5-methylpyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 16743448
methyl 2-[4-(4-methoxyanilino)phenyl]acetate
CID 82535736
2-amino-5-(4-methoxyanilino)benzamide
CID 61311885
3-N-(4-methoxyphenyl)-6-N-[(4-methoxyphenyl)methyl]pyridazine-3,6-diamine
CID 101161568

Frequently Asked Questions

What is the IUPAC name of 3-[(3,5-diethyl-4-hydroxyphenyl)methylamino]-5-(4-methoxyanilino)-1H-pyrazole-4-carboxamide?
The IUPAC name of 3-[(3,5-diethyl-4-hydroxyphenyl)methylamino]-5-(4-methoxyanilino)-1H-pyrazole-4-carboxamide (CID 145112275) is 3-[(3,5-diethyl-4-hydroxyphenyl)methylamino]-5-(4-methoxyanilino)-1H-pyrazole-4-carboxamide.
What is the SMILES notation for 3-[(3,5-diethyl-4-hydroxyphenyl)methylamino]-5-(4-methoxyanilino)-1H-pyrazole-4-carboxamide?
The canonical SMILES for 3-[(3,5-diethyl-4-hydroxyphenyl)methylamino]-5-(4-methoxyanilino)-1H-pyrazole-4-carboxamide is CCc1cc(CNc2n[nH]c(Nc3ccc(OC)cc3)c2C(N)=O)cc(CC)c1O.
What is the InChIKey of 3-[(3,5-diethyl-4-hydroxyphenyl)methylamino]-5-(4-methoxyanilino)-1H-pyrazole-4-carboxamide?
The InChIKey is LMGORVQQSLFFPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N5O3/c1-4-14-10-13(11-15(5-2)19(14)28)12-24-21-18(20(23)29)22(27-26-21)25-16-6-8-17(30-3)9-7-16/h6-11,28H,4-5,12H2,1-3H3,(H2,23,29)(H3,24,25,26,27).
What are the key properties of 3-[(3,5-diethyl-4-hydroxyphenyl)methylamino]-5-(4-methoxyanilino)-1H-pyrazole-4-carboxamide?
3-[(3,5-diethyl-4-hydroxyphenyl)methylamino]-5-(4-methoxyanilino)-1H-pyrazole-4-carboxamide has a molecular weight of 409.49 g/mol, XLogP of 3.70, 9 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3,5-diethyl-4-hydroxyphenyl)methylamino]-5-(4-methoxyanilino)-1H-pyrazole-4-carboxamide is sourced from PubChem (CID 145112275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).