(E)-N-[1-(1-methylpyrazol-4-yl)pyrrolidin-3-yl]-3-(1,3-thiazol-5-yl)prop-2-enamide

C14H17N5OS — CID 166232118

IUPAC(E)-N-[1-(1-methylpyrazol-4-yl)pyrrolidin-3-yl]-3-(1,3-thiazol-5-yl)prop-2-enamide
SMILESCn1cc(N2CCC(NC(=O)/C=C/c3cncs3)C2)cn1
InChIInChI=1S/C14H17N5OS/c1-18-9-12(6-16-18)19-5-4-11(8-19)17-14(20)3-2-13-7-15-10-21-13/h2-3,6-7,9-11H,4-5,8H2,1H3,(H,17,20)/b3-2+
InChIKeyPPSUJZAXHNLPLN-NSCUHMNNSA-N
MW303.39 g/mol
LogP1.28
Rot. Bonds4

About (E)-N-[1-(1-methylpyrazol-4-yl)pyrrolidin-3-yl]-3-(1,3-thiazol-5-yl)prop-2-enamide

(E)-N-[1-(1-methylpyrazol-4-yl)pyrrolidin-3-yl]-3-(1,3-thiazol-5-yl)prop-2-enamide (PubChem CID 166232118) has the molecular formula C14H17N5OS and a molecular weight of 303.39 g/mol. Its IUPAC name is (E)-N-[1-(1-methylpyrazol-4-yl)pyrrolidin-3-yl]-3-(1,3-thiazol-5-yl)prop-2-enamide.

Molecular Properties

Compound Name(E)-N-[1-(1-methylpyrazol-4-yl)pyrrolidin-3-yl]-3-(1,3-thiazol-5-yl)prop-2-enamide
PubChem CID166232118
Molecular FormulaC14H17N5OS
Molecular Weight303.39 g/mol
Exact Mass303.12
IUPAC Name(E)-N-[1-(1-methylpyrazol-4-yl)pyrrolidin-3-yl]-3-(1,3-thiazol-5-yl)prop-2-enamide
SMILESCn1cc(N2CCC(NC(=O)/C=C/c3cncs3)C2)cn1
InChIInChI=1S/C14H17N5OS/c1-18-9-12(6-16-18)19-5-4-11(8-19)17-14(20)3-2-13-7-15-10-21-13/h2-3,6-7,9-11H,4-5,8H2,1H3,(H,17,20)/b3-2+
InChIKeyPPSUJZAXHNLPLN-NSCUHMNNSA-N
XLogP1.28
TPSA63.05 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.39
LogP ≤ 51.28
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

1-[(3R)-1-(1-methylpyrazol-4-yl)pyrrolidin-3-yl]-3-(thiophen-2-ylmethyl)urea
CID 95771302
(1S,6S)-N-[(3S)-1-(1-methylpyrazol-4-yl)piperidin-3-yl]bicyclo[4.1.0]heptane-7-carboxamide
CID 99775077
1-[(1S,2R)-2-methoxycyclohexyl]-3-[(3R)-1-(1-methylpyrazol-4-yl)pyrrolidin-3-yl]urea
CID 98773148
(E)-N-[(3S)-1-pyridin-2-ylpyrrolidin-3-yl]-3-thiophen-2-ylprop-2-enamide
CID 99696678
N-[(3S)-1-(1-methylpyrazol-4-yl)piperidin-3-yl]-1,2,5-thiadiazole-3-carboxamide
CID 124590300
4-(methylamino)-N-[1-(1-methylpyrazol-4-yl)piperidin-3-yl]butanamide
CID 119889292
2-benzyl-4-[[1-(1-methylpyrazol-4-yl)pyrrolidin-3-yl]amino]-4-oxobutanoic acid
CID 155956934
4-(methylamino)-N-[1-(1-methylpyrazol-4-yl)piperidin-3-yl]butanamide;dihydrochloride
CID 119889291
7-fluoro-N-[(3S)-1-(1-methylpyrazol-4-yl)pyrrolidin-3-yl]quinoxaline-5-carboxamide
CID 124885580
1-amino-N-[1-(1-methylpyrazol-4-yl)piperidin-3-yl]cyclopentane-1-carboxamide;dihydrochloride
CID 119889303
3-(1-methylpyrazol-4-yl)-N-[(3R)-1-(1-methylpyrazol-4-yl)piperidin-3-yl]propanamide
CID 124590228
1-(4-chlorophenyl)sulfonyl-N-[1-(1-methylpyrazol-4-yl)pyrrolidin-3-yl]cyclopropane-1-carboxamide
CID 139002164

Frequently Asked Questions

What is the IUPAC name of (E)-N-[1-(1-methylpyrazol-4-yl)pyrrolidin-3-yl]-3-(1,3-thiazol-5-yl)prop-2-enamide?
The IUPAC name of (E)-N-[1-(1-methylpyrazol-4-yl)pyrrolidin-3-yl]-3-(1,3-thiazol-5-yl)prop-2-enamide (CID 166232118) is (E)-N-[1-(1-methylpyrazol-4-yl)pyrrolidin-3-yl]-3-(1,3-thiazol-5-yl)prop-2-enamide.
What is the SMILES notation for (E)-N-[1-(1-methylpyrazol-4-yl)pyrrolidin-3-yl]-3-(1,3-thiazol-5-yl)prop-2-enamide?
The canonical SMILES for (E)-N-[1-(1-methylpyrazol-4-yl)pyrrolidin-3-yl]-3-(1,3-thiazol-5-yl)prop-2-enamide is Cn1cc(N2CCC(NC(=O)/C=C/c3cncs3)C2)cn1.
What is the InChIKey of (E)-N-[1-(1-methylpyrazol-4-yl)pyrrolidin-3-yl]-3-(1,3-thiazol-5-yl)prop-2-enamide?
The InChIKey is PPSUJZAXHNLPLN-NSCUHMNNSA-N. The full InChI is InChI=1S/C14H17N5OS/c1-18-9-12(6-16-18)19-5-4-11(8-19)17-14(20)3-2-13-7-15-10-21-13/h2-3,6-7,9-11H,4-5,8H2,1H3,(H,17,20)/b3-2+.
What are the key properties of (E)-N-[1-(1-methylpyrazol-4-yl)pyrrolidin-3-yl]-3-(1,3-thiazol-5-yl)prop-2-enamide?
(E)-N-[1-(1-methylpyrazol-4-yl)pyrrolidin-3-yl]-3-(1,3-thiazol-5-yl)prop-2-enamide has a molecular weight of 303.39 g/mol, XLogP of 1.28, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[1-(1-methylpyrazol-4-yl)pyrrolidin-3-yl]-3-(1,3-thiazol-5-yl)prop-2-enamide is sourced from PubChem (CID 166232118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).