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

C24H29N5O4 — CID 138734889

IUPAC3-[2-(3,5-dimethoxyphenyl)ethynyl]-5-(propan-2-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)c2NC(C)C)C1
InChIInChI=1S/C24H29N5O4/c1-6-21(30)28-10-9-17(14-28)29-24(26-15(2)3)22(23(25)31)20(27-29)8-7-16-11-18(32-4)13-19(12-16)33-5/h6,11-13,15,17,26H,1,9-10,14H2,2-5H3,(H2,25,31)/t17-/m0/s1
InChIKeyGEVYWRKXSBJQDH-KRWDZBQOSA-N
MW451.53 g/mol
LogP2.18
Rot. Bonds7

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

3-[2-(3,5-dimethoxyphenyl)ethynyl]-5-(propan-2-ylamino)-1-[(3S)-1-prop-2-enoylpyrrolidin-3-yl]pyrazole-4-carboxamide (PubChem CID 138734889) has the molecular formula C24H29N5O4 and a molecular weight of 451.53 g/mol. Its IUPAC name is 3-[2-(3,5-dimethoxyphenyl)ethynyl]-5-(propan-2-ylamino)-1-[(3S)-1-prop-2-enoylpyrrolidin-3-yl]pyrazole-4-carboxamide.

Molecular Properties

Compound Name3-[2-(3,5-dimethoxyphenyl)ethynyl]-5-(propan-2-ylamino)-1-[(3S)-1-prop-2-enoylpyrrolidin-3-yl]pyrazole-4-carboxamide
PubChem CID138734889
Molecular FormulaC24H29N5O4
Molecular Weight451.53 g/mol
Exact Mass451.22
IUPAC Name3-[2-(3,5-dimethoxyphenyl)ethynyl]-5-(propan-2-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)c2NC(C)C)C1
InChIInChI=1S/C24H29N5O4/c1-6-21(30)28-10-9-17(14-28)29-24(26-15(2)3)22(23(25)31)20(27-29)8-7-16-11-18(32-4)13-19(12-16)33-5/h6,11-13,15,17,26H,1,9-10,14H2,2-5H3,(H2,25,31)/t17-/m0/s1
InChIKeyGEVYWRKXSBJQDH-KRWDZBQOSA-N
XLogP2.18
TPSA111.71 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.53
LogP ≤ 52.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[2-(3,5-dimethoxyphenyl)ethynyl]-5-(propan-2-ylamino)-1-[(3S)-1-prop-2-enoylpyrrolidin-3-yl]pyrazole-4-carboxamide?
The IUPAC name of 3-[2-(3,5-dimethoxyphenyl)ethynyl]-5-(propan-2-ylamino)-1-[(3S)-1-prop-2-enoylpyrrolidin-3-yl]pyrazole-4-carboxamide (CID 138734889) is 3-[2-(3,5-dimethoxyphenyl)ethynyl]-5-(propan-2-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-(propan-2-ylamino)-1-[(3S)-1-prop-2-enoylpyrrolidin-3-yl]pyrazole-4-carboxamide?
The canonical SMILES for 3-[2-(3,5-dimethoxyphenyl)ethynyl]-5-(propan-2-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)c2NC(C)C)C1.
What is the InChIKey of 3-[2-(3,5-dimethoxyphenyl)ethynyl]-5-(propan-2-ylamino)-1-[(3S)-1-prop-2-enoylpyrrolidin-3-yl]pyrazole-4-carboxamide?
The InChIKey is GEVYWRKXSBJQDH-KRWDZBQOSA-N. The full InChI is InChI=1S/C24H29N5O4/c1-6-21(30)28-10-9-17(14-28)29-24(26-15(2)3)22(23(25)31)20(27-29)8-7-16-11-18(32-4)13-19(12-16)33-5/h6,11-13,15,17,26H,1,9-10,14H2,2-5H3,(H2,25,31)/t17-/m0/s1.
What are the key properties of 3-[2-(3,5-dimethoxyphenyl)ethynyl]-5-(propan-2-ylamino)-1-[(3S)-1-prop-2-enoylpyrrolidin-3-yl]pyrazole-4-carboxamide?
3-[2-(3,5-dimethoxyphenyl)ethynyl]-5-(propan-2-ylamino)-1-[(3S)-1-prop-2-enoylpyrrolidin-3-yl]pyrazole-4-carboxamide has a molecular weight of 451.53 g/mol, XLogP of 2.18, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(3,5-dimethoxyphenyl)ethynyl]-5-(propan-2-ylamino)-1-[(3S)-1-prop-2-enoylpyrrolidin-3-yl]pyrazole-4-carboxamide is sourced from PubChem (CID 138734889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).