1-ethyl-3-propan-2-yl-N-[5-(4-prop-2-enoylpiperazin-1-yl)-2-pyridinyl]pyrazole-5-carboxamide

C21H28N6O2 — CID 172888047

IUPAC1-ethyl-3-propan-2-yl-N-[5-(4-prop-2-enoylpiperazin-1-yl)-2-pyridinyl]pyrazole-5-carboxamide
SMILESC=CC(=O)N1CCN(c2ccc(NC(=O)c3cc(C(C)C)nn3CC)nc2)CC1
InChIInChI=1S/C21H28N6O2/c1-5-20(28)26-11-9-25(10-12-26)16-7-8-19(22-14-16)23-21(29)18-13-17(15(3)4)24-27(18)6-2/h5,7-8,13-15H,1,6,9-12H2,2-4H3,(H,22,23,29)
InChIKeyNIVBQQGZVYRJHB-UHFFFAOYSA-N
MW396.50 g/mol
LogP2.51
Rot. Bonds6

About 1-ethyl-3-propan-2-yl-N-[5-(4-prop-2-enoylpiperazin-1-yl)-2-pyridinyl]pyrazole-5-carboxamide

1-ethyl-3-propan-2-yl-N-[5-(4-prop-2-enoylpiperazin-1-yl)-2-pyridinyl]pyrazole-5-carboxamide (PubChem CID 172888047) has the molecular formula C21H28N6O2 and a molecular weight of 396.50 g/mol. Its IUPAC name is 1-ethyl-3-propan-2-yl-N-[5-(4-prop-2-enoylpiperazin-1-yl)-2-pyridinyl]pyrazole-5-carboxamide.

Molecular Properties

Compound Name1-ethyl-3-propan-2-yl-N-[5-(4-prop-2-enoylpiperazin-1-yl)-2-pyridinyl]pyrazole-5-carboxamide
PubChem CID172888047
Molecular FormulaC21H28N6O2
Molecular Weight396.50 g/mol
Exact Mass396.23
IUPAC Name1-ethyl-3-propan-2-yl-N-[5-(4-prop-2-enoylpiperazin-1-yl)-2-pyridinyl]pyrazole-5-carboxamide
SMILESC=CC(=O)N1CCN(c2ccc(NC(=O)c3cc(C(C)C)nn3CC)nc2)CC1
InChIInChI=1S/C21H28N6O2/c1-5-20(28)26-11-9-25(10-12-26)16-7-8-19(22-14-16)23-21(29)18-13-17(15(3)4)24-27(18)6-2/h5,7-8,13-15H,1,6,9-12H2,2-4H3,(H,22,23,29)
InChIKeyNIVBQQGZVYRJHB-UHFFFAOYSA-N
XLogP2.51
TPSA83.36 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.50
LogP ≤ 52.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-ethoxy-N-[5-(4-prop-2-enoylpiperazin-1-yl)-2-pyridinyl]thiophene-2-carboxamide
CID 172888045
N-[5-(4-acetylpiperazin-1-yl)-2-pyridinyl]-2-methylpropanamide
CID 113026142
ethyl 4-[6-[(4-methylbenzoyl)amino]-3-pyridinyl]piperazine-1-carboxylate
CID 113029292
N-[5-(azepan-1-yl)-2-pyridinyl]propanamide
CID 39072195
(2S)-2-methyl-N-(5-pyrrolidin-1-yl-2-pyridinyl)butanamide
CID 94809239
(2R)-2-methyl-N-(5-pyrrolidin-1-yl-2-pyridinyl)butanamide
CID 94809238
1-ethyl-N-(2-morpholin-4-yl-3-pyridinyl)-3-propan-2-ylpyrazole-5-carboxamide
CID 86850082
N-[5-[4-(3-methylphenyl)piperazin-1-yl]-2-pyridinyl]propanamide
CID 113029350
N-[5-(aminomethyl)-2-pyridinyl]-1,3-diethylpyrazole-5-carboxamide
CID 66122725
N-[5-(4-acetylpiperazin-1-yl)-2-pyridinyl]-2-(4-buta-1,3-dien-2-yl-3-fluorophenyl)acetamide
CID 91261935
1-ethyl-N-(4-ethyl-1H-pyrazol-5-yl)-3-propan-2-ylpyrazole-5-carboxamide
CID 104620244
N-(3-amino-2-hydroxy-3-oxopropyl)-1-ethyl-3-propan-2-ylpyrazole-5-carboxamide
CID 106164346

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-propan-2-yl-N-[5-(4-prop-2-enoylpiperazin-1-yl)-2-pyridinyl]pyrazole-5-carboxamide?
The IUPAC name of 1-ethyl-3-propan-2-yl-N-[5-(4-prop-2-enoylpiperazin-1-yl)-2-pyridinyl]pyrazole-5-carboxamide (CID 172888047) is 1-ethyl-3-propan-2-yl-N-[5-(4-prop-2-enoylpiperazin-1-yl)-2-pyridinyl]pyrazole-5-carboxamide.
What is the SMILES notation for 1-ethyl-3-propan-2-yl-N-[5-(4-prop-2-enoylpiperazin-1-yl)-2-pyridinyl]pyrazole-5-carboxamide?
The canonical SMILES for 1-ethyl-3-propan-2-yl-N-[5-(4-prop-2-enoylpiperazin-1-yl)-2-pyridinyl]pyrazole-5-carboxamide is C=CC(=O)N1CCN(c2ccc(NC(=O)c3cc(C(C)C)nn3CC)nc2)CC1.
What is the InChIKey of 1-ethyl-3-propan-2-yl-N-[5-(4-prop-2-enoylpiperazin-1-yl)-2-pyridinyl]pyrazole-5-carboxamide?
The InChIKey is NIVBQQGZVYRJHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N6O2/c1-5-20(28)26-11-9-25(10-12-26)16-7-8-19(22-14-16)23-21(29)18-13-17(15(3)4)24-27(18)6-2/h5,7-8,13-15H,1,6,9-12H2,2-4H3,(H,22,23,29).
What are the key properties of 1-ethyl-3-propan-2-yl-N-[5-(4-prop-2-enoylpiperazin-1-yl)-2-pyridinyl]pyrazole-5-carboxamide?
1-ethyl-3-propan-2-yl-N-[5-(4-prop-2-enoylpiperazin-1-yl)-2-pyridinyl]pyrazole-5-carboxamide has a molecular weight of 396.50 g/mol, XLogP of 2.51, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-propan-2-yl-N-[5-(4-prop-2-enoylpiperazin-1-yl)-2-pyridinyl]pyrazole-5-carboxamide is sourced from PubChem (CID 172888047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).