5-[(3S)-2-(methoxymethyl)-1-prop-2-enoylpyrrolidin-3-yl]-1H-pyrazole-4-carboxamide

C13H18N4O3 — CID 175742667

IUPAC5-[(3S)-2-(methoxymethyl)-1-prop-2-enoylpyrrolidin-3-yl]-1H-pyrazole-4-carboxamide
SMILESC=CC(=O)N1CC[C@H](c2[nH]ncc2C(N)=O)C1COC
InChIInChI=1S/C13H18N4O3/c1-3-11(18)17-5-4-8(10(17)7-20-2)12-9(13(14)19)6-15-16-12/h3,6,8,10H,1,4-5,7H2,2H3,(H2,14,19)(H,15,16)/t8-,10?/m0/s1
InChIKeyLEEBKJFWQKBAGO-PEHGTWAWSA-N
MW278.31 g/mol
LogP0.03
Rot. Bonds5

About 5-[(3S)-2-(methoxymethyl)-1-prop-2-enoylpyrrolidin-3-yl]-1H-pyrazole-4-carboxamide

5-[(3S)-2-(methoxymethyl)-1-prop-2-enoylpyrrolidin-3-yl]-1H-pyrazole-4-carboxamide (PubChem CID 175742667) has the molecular formula C13H18N4O3 and a molecular weight of 278.31 g/mol. Its IUPAC name is 5-[(3S)-2-(methoxymethyl)-1-prop-2-enoylpyrrolidin-3-yl]-1H-pyrazole-4-carboxamide.

Molecular Properties

Compound Name5-[(3S)-2-(methoxymethyl)-1-prop-2-enoylpyrrolidin-3-yl]-1H-pyrazole-4-carboxamide
PubChem CID175742667
Molecular FormulaC13H18N4O3
Molecular Weight278.31 g/mol
Exact Mass278.14
IUPAC Name5-[(3S)-2-(methoxymethyl)-1-prop-2-enoylpyrrolidin-3-yl]-1H-pyrazole-4-carboxamide
SMILESC=CC(=O)N1CC[C@H](c2[nH]ncc2C(N)=O)C1COC
InChIInChI=1S/C13H18N4O3/c1-3-11(18)17-5-4-8(10(17)7-20-2)12-9(13(14)19)6-15-16-12/h3,6,8,10H,1,4-5,7H2,2H3,(H2,14,19)(H,15,16)/t8-,10?/m0/s1
InChIKeyLEEBKJFWQKBAGO-PEHGTWAWSA-N
XLogP0.03
TPSA101.31 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.31
LogP ≤ 50.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-[3-amino-2-(methoxymethyl)azetidin-1-yl]prop-2-en-1-one
CID 155324931
5-[(2S)-1-(1-methylpyrazole-3-carbonyl)pyrrolidin-2-yl]-1H-pyrazole-4-carboxamide
CID 95848436
1-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]prop-2-en-1-one
CID 71355613
5-prop-2-enyl-1H-pyrazole-4-carboxamide
CID 90032828
4-carbamoyl-1H-pyrazole-5-carboxylic acid
CID 152609606
tert-butyl 2,3-bis(4-methyl-1H-pyrazol-5-yl)pyrrolidine-1-carboxylate
CID 175337657
1-(5-cyclopropyl-1H-pyrazol-4-yl)ethanone
CID 83872450
2-methoxy-1-[4-(4-methyl-1H-pyrazol-5-yl)piperidin-1-yl]ethanone
CID 95817389
5-piperidin-3-yl-1H-pyrazole-4-carboxamide;hydrochloride
CID 126780501
5-[1-[2-(2-methylpyrazol-3-yl)ethyl]piperidin-2-yl]-1H-pyrazole-4-carboxamide
CID 154756104
1-[(2R,4S)-4-(4-amino-3-iodopyrazolo[3,4-d]pyrimidin-1-yl)-2-(methoxymethyl)pyrrolidin-1-yl]prop-2-en-1-one
CID 162382083
6-(3-methoxy-1-prop-2-enoylpiperidin-4-yl)-2-(4-phenoxyphenyl)pyridine-3-carboxamide
CID 170639729

Frequently Asked Questions

What is the IUPAC name of 5-[(3S)-2-(methoxymethyl)-1-prop-2-enoylpyrrolidin-3-yl]-1H-pyrazole-4-carboxamide?
The IUPAC name of 5-[(3S)-2-(methoxymethyl)-1-prop-2-enoylpyrrolidin-3-yl]-1H-pyrazole-4-carboxamide (CID 175742667) is 5-[(3S)-2-(methoxymethyl)-1-prop-2-enoylpyrrolidin-3-yl]-1H-pyrazole-4-carboxamide.
What is the SMILES notation for 5-[(3S)-2-(methoxymethyl)-1-prop-2-enoylpyrrolidin-3-yl]-1H-pyrazole-4-carboxamide?
The canonical SMILES for 5-[(3S)-2-(methoxymethyl)-1-prop-2-enoylpyrrolidin-3-yl]-1H-pyrazole-4-carboxamide is C=CC(=O)N1CC[C@H](c2[nH]ncc2C(N)=O)C1COC.
What is the InChIKey of 5-[(3S)-2-(methoxymethyl)-1-prop-2-enoylpyrrolidin-3-yl]-1H-pyrazole-4-carboxamide?
The InChIKey is LEEBKJFWQKBAGO-PEHGTWAWSA-N. The full InChI is InChI=1S/C13H18N4O3/c1-3-11(18)17-5-4-8(10(17)7-20-2)12-9(13(14)19)6-15-16-12/h3,6,8,10H,1,4-5,7H2,2H3,(H2,14,19)(H,15,16)/t8-,10?/m0/s1.
What are the key properties of 5-[(3S)-2-(methoxymethyl)-1-prop-2-enoylpyrrolidin-3-yl]-1H-pyrazole-4-carboxamide?
5-[(3S)-2-(methoxymethyl)-1-prop-2-enoylpyrrolidin-3-yl]-1H-pyrazole-4-carboxamide has a molecular weight of 278.31 g/mol, XLogP of 0.03, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3S)-2-(methoxymethyl)-1-prop-2-enoylpyrrolidin-3-yl]-1H-pyrazole-4-carboxamide is sourced from PubChem (CID 175742667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).