3-[2-(3,5-dimethoxyphenyl)ethynyl]-5-(oxan-4-ylamino)-1-[(3S)-1-prop-2-enoylpyrrolidin-3-yl]pyrazole-4-carboxamide

C26H31N5O5 — CID 138734829

IUPAC3-[2-(3,5-dimethoxyphenyl)ethynyl]-5-(oxan-4-ylamino)-1-[(3S)-1-prop-2-enoylpyrrolidin-3-yl]pyrazole-4-carboxamide
SMILESC=CC(=O)N1CC[C@H](n2nc(C#Cc3cc(OC)cc(OC)c3)c(C(N)=O)c2NC2CCOCC2)C1
InChIInChI=1S/C26H31N5O5/c1-4-23(32)30-10-7-19(16-30)31-26(28-18-8-11-36-12-9-18)24(25(27)33)22(29-31)6-5-17-13-20(34-2)15-21(14-17)35-3/h4,13-15,18-19,28H,1,7-12,16H2,2-3H3,(H2,27,33)/t19-/m0/s1
InChIKeyUGJRBLLXVVLWNB-IBGZPJMESA-N
MW493.56 g/mol
LogP1.95
Rot. Bonds7

About 3-[2-(3,5-dimethoxyphenyl)ethynyl]-5-(oxan-4-ylamino)-1-[(3S)-1-prop-2-enoylpyrrolidin-3-yl]pyrazole-4-carboxamide

3-[2-(3,5-dimethoxyphenyl)ethynyl]-5-(oxan-4-ylamino)-1-[(3S)-1-prop-2-enoylpyrrolidin-3-yl]pyrazole-4-carboxamide (PubChem CID 138734829) has the molecular formula C26H31N5O5 and a molecular weight of 493.56 g/mol. Its IUPAC name is 3-[2-(3,5-dimethoxyphenyl)ethynyl]-5-(oxan-4-ylamino)-1-[(3S)-1-prop-2-enoylpyrrolidin-3-yl]pyrazole-4-carboxamide.

Molecular Properties

Compound Name3-[2-(3,5-dimethoxyphenyl)ethynyl]-5-(oxan-4-ylamino)-1-[(3S)-1-prop-2-enoylpyrrolidin-3-yl]pyrazole-4-carboxamide
PubChem CID138734829
Molecular FormulaC26H31N5O5
Molecular Weight493.56 g/mol
Exact Mass493.23
IUPAC Name3-[2-(3,5-dimethoxyphenyl)ethynyl]-5-(oxan-4-ylamino)-1-[(3S)-1-prop-2-enoylpyrrolidin-3-yl]pyrazole-4-carboxamide
SMILESC=CC(=O)N1CC[C@H](n2nc(C#Cc3cc(OC)cc(OC)c3)c(C(N)=O)c2NC2CCOCC2)C1
InChIInChI=1S/C26H31N5O5/c1-4-23(32)30-10-7-19(16-30)31-26(28-18-8-11-36-12-9-18)24(25(27)33)22(29-31)6-5-17-13-20(34-2)15-21(14-17)35-3/h4,13-15,18-19,28H,1,7-12,16H2,2-3H3,(H2,27,33)/t19-/m0/s1
InChIKeyUGJRBLLXVVLWNB-IBGZPJMESA-N
XLogP1.95
TPSA120.94 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.56
LogP ≤ 51.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

Gunagratinib
CID 138734912
5-amino-3-[2-(3,5-dimethoxyphenyl)ethynyl]-1-[(3S)-1-(2-fluoroprop-2-enoyl)pyrrolidin-3-yl]pyrazole-4-carboxamide
CID 138734827
3-[2-(3,5-dimethoxyphenyl)ethynyl]-1-[(3S)-1-prop-2-enoylpyrrolidin-3-yl]-5-(2,2,2-trifluoroethylamino)pyrazole-4-carboxamide
CID 138734846
3-[2-(2-fluoro-3,5-dimethoxyphenyl)ethynyl]-5-(methylamino)-1-[(3S)-1-prop-2-enoylpyrrolidin-3-yl]pyrazole-4-carboxamide
CID 138734859
5-amino-3-[2-(2-fluoro-3,5-dimethoxyphenyl)ethynyl]-1-[(3S)-1-prop-2-enoylpyrrolidin-3-yl]pyrazole-4-carboxamide
CID 138734873
2-(3,5-Dimethoxy-4-methylphenyl)-7-(1-prop-2-enoylpiperidin-4-yl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 137517118
CID 146623164
CID 146623164
(7R)-2-(3,5-dimethoxy-4-methylphenyl)-7-(1-prop-2-enoylpiperidin-4-yl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 146623167
7-(1-But-2-ynoylpiperidin-4-yl)-2-(3,5-dimethoxy-4-methylphenyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 146654306
(R)-1-(1-acryloylpyrrolidin-3-yl)-5-amino-3-(4-(3-methoxyphenoxyl)phenyl)-1H-pyrazole-4-carboxamide
CID 75202758
5-amino-3-[2-(3,5-dimethoxyphenyl)ethynyl]-1-[(3R)-1-prop-2-enoylpyrrolidin-3-yl]pyrazole-4-carboxamide
CID 134366040
5-Amino-3-[2-(3,5-dimethoxyphenyl)ethynyl]-1-(1-prop-2-enoylpiperidin-4-yl)pyrazole-4-carboxamide
CID 134366059

Frequently Asked Questions

What is the IUPAC name of 3-[2-(3,5-dimethoxyphenyl)ethynyl]-5-(oxan-4-ylamino)-1-[(3S)-1-prop-2-enoylpyrrolidin-3-yl]pyrazole-4-carboxamide?
The IUPAC name of 3-[2-(3,5-dimethoxyphenyl)ethynyl]-5-(oxan-4-ylamino)-1-[(3S)-1-prop-2-enoylpyrrolidin-3-yl]pyrazole-4-carboxamide (CID 138734829) is 3-[2-(3,5-dimethoxyphenyl)ethynyl]-5-(oxan-4-ylamino)-1-[(3S)-1-prop-2-enoylpyrrolidin-3-yl]pyrazole-4-carboxamide.
What is the SMILES notation for 3-[2-(3,5-dimethoxyphenyl)ethynyl]-5-(oxan-4-ylamino)-1-[(3S)-1-prop-2-enoylpyrrolidin-3-yl]pyrazole-4-carboxamide?
The canonical SMILES for 3-[2-(3,5-dimethoxyphenyl)ethynyl]-5-(oxan-4-ylamino)-1-[(3S)-1-prop-2-enoylpyrrolidin-3-yl]pyrazole-4-carboxamide is C=CC(=O)N1CC[C@H](n2nc(C#Cc3cc(OC)cc(OC)c3)c(C(N)=O)c2NC2CCOCC2)C1.
What is the InChIKey of 3-[2-(3,5-dimethoxyphenyl)ethynyl]-5-(oxan-4-ylamino)-1-[(3S)-1-prop-2-enoylpyrrolidin-3-yl]pyrazole-4-carboxamide?
The InChIKey is UGJRBLLXVVLWNB-IBGZPJMESA-N. The full InChI is InChI=1S/C26H31N5O5/c1-4-23(32)30-10-7-19(16-30)31-26(28-18-8-11-36-12-9-18)24(25(27)33)22(29-31)6-5-17-13-20(34-2)15-21(14-17)35-3/h4,13-15,18-19,28H,1,7-12,16H2,2-3H3,(H2,27,33)/t19-/m0/s1.
What are the key properties of 3-[2-(3,5-dimethoxyphenyl)ethynyl]-5-(oxan-4-ylamino)-1-[(3S)-1-prop-2-enoylpyrrolidin-3-yl]pyrazole-4-carboxamide?
3-[2-(3,5-dimethoxyphenyl)ethynyl]-5-(oxan-4-ylamino)-1-[(3S)-1-prop-2-enoylpyrrolidin-3-yl]pyrazole-4-carboxamide has a molecular weight of 493.56 g/mol, XLogP of 1.95, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(3,5-dimethoxyphenyl)ethynyl]-5-(oxan-4-ylamino)-1-[(3S)-1-prop-2-enoylpyrrolidin-3-yl]pyrazole-4-carboxamide is sourced from PubChem (CID 138734829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).