2-[2-[5-(1,4,5,6-tetrahydrocyclopenta[d]pyrazol-3-ylmethylcarbamoyl)thiophen-2-yl]pyrrolidin-1-yl]acetic acid

C18H22N4O3S — CID 45178083

IUPAC2-[2-[5-(1,4,5,6-tetrahydrocyclopenta[d]pyrazol-3-ylmethylcarbamoyl)thiophen-2-yl]pyrrolidin-1-yl]acetic acid
SMILESO=C(O)CN1CCCC1c1ccc(C(=O)NCc2n[nH]c3c2CCC3)s1
InChIInChI=1S/C18H22N4O3S/c23-17(24)10-22-8-2-5-14(22)15-6-7-16(26-15)18(25)19-9-13-11-3-1-4-12(11)20-21-13/h6-7,14H,1-5,8-10H2,(H,19,25)(H,20,21)(H,23,24)
InChIKeyQCJIVJVHVLRLCG-UHFFFAOYSA-N
MW374.47 g/mol
LogP2.11
Rot. Bonds6

About 2-[2-[5-(1,4,5,6-tetrahydrocyclopenta[d]pyrazol-3-ylmethylcarbamoyl)thiophen-2-yl]pyrrolidin-1-yl]acetic acid

2-[2-[5-(1,4,5,6-tetrahydrocyclopenta[d]pyrazol-3-ylmethylcarbamoyl)thiophen-2-yl]pyrrolidin-1-yl]acetic acid (PubChem CID 45178083) has the molecular formula C18H22N4O3S and a molecular weight of 374.47 g/mol. Its IUPAC name is 2-[2-[5-(1,4,5,6-tetrahydrocyclopenta[d]pyrazol-3-ylmethylcarbamoyl)thiophen-2-yl]pyrrolidin-1-yl]acetic acid.

Molecular Properties

Compound Name2-[2-[5-(1,4,5,6-tetrahydrocyclopenta[d]pyrazol-3-ylmethylcarbamoyl)thiophen-2-yl]pyrrolidin-1-yl]acetic acid
PubChem CID45178083
Molecular FormulaC18H22N4O3S
Molecular Weight374.47 g/mol
Exact Mass374.14
IUPAC Name2-[2-[5-(1,4,5,6-tetrahydrocyclopenta[d]pyrazol-3-ylmethylcarbamoyl)thiophen-2-yl]pyrrolidin-1-yl]acetic acid
SMILESO=C(O)CN1CCCC1c1ccc(C(=O)NCc2n[nH]c3c2CCC3)s1
InChIInChI=1S/C18H22N4O3S/c23-17(24)10-22-8-2-5-14(22)15-6-7-16(26-15)18(25)19-9-13-11-3-1-4-12(11)20-21-13/h6-7,14H,1-5,8-10H2,(H,19,25)(H,20,21)(H,23,24)
InChIKeyQCJIVJVHVLRLCG-UHFFFAOYSA-N
XLogP2.11
TPSA98.32 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.47
LogP ≤ 52.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

N-[2-(5-methyl-2-thienyl)ethyl]-1,4,5,6-tetrahydrocyclopenta[c]pyrazole-3-carboxamide
CID 77092338
N-[(5-methyl-2-thienyl)methyl]-2,4,5,6-tetrahydrocyclopenta[c]pyrazole-3-carboxamide
CID 119074256
N-[[(2S,4S)-4-fluoro-1-(thiophen-2-ylmethyl)pyrrolidin-2-yl]methyl]-N-methyl-1,4,5,6-tetrahydrocyclopenta[d]pyrazole-3-carboxamide
CID 128183921
5-[1-(2-aminoacetyl)pyrrolidin-2-yl]-N-[(3-cyclopropyl-1H-pyrazol-5-yl)methyl]thiophene-2-carboxamide;2,2,2-trifluoroacetic acid
CID 154886136
N-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-5-pyrrolidin-2-ylthiophene-2-carboxamide;bis(2,2,2-trifluoroacetic acid)
CID 154887215
N-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-5-[(4-methylpiperazin-1-yl)methyl]thiophene-2-carboxamide;2,2,2-trifluoroacetic acid
CID 166264767
5-{1-[3-(4,5,6,7-tetrahydro-2H-indazol-3-yl)propanoyl]-2-pyrrolidinyl}-2-thiophenecarboxamide
CID 45191574
5-(2-pyrrolidinyl)-N-[2-(4,5,6,7-tetrahydro-2H-indazol-3-yl)ethyl]-2-thiophenecarboxamide
CID 45225208
N-ethyl-5-[1-(4,5,6,7-tetrahydro-2H-indazol-3-ylcarbonyl)-2-pyrrolidinyl]-2-thiophenecarboxamide
CID 45225945
3-methyl-4-thiophen-2-yl-4,5-dihydro-2H-pyrrolo[3,4-c]pyrazol-6-one
CID 46253342
(3,5-dimethyl-1H-pyrazol-4-yl){[(4-methyl-5-phenyl-2-thienyl)carbonyl]amino}acetic acid
CID 50954455
(3,5-dimethyl-1H-pyrazol-4-yl)[(5,6,7,8-tetrahydro-4H-cyclohepta[b]thien-2-ylcarbonyl)amino]acetic acid
CID 50969553

Frequently Asked Questions

What is the IUPAC name of 2-[2-[5-(1,4,5,6-tetrahydrocyclopenta[d]pyrazol-3-ylmethylcarbamoyl)thiophen-2-yl]pyrrolidin-1-yl]acetic acid?
The IUPAC name of 2-[2-[5-(1,4,5,6-tetrahydrocyclopenta[d]pyrazol-3-ylmethylcarbamoyl)thiophen-2-yl]pyrrolidin-1-yl]acetic acid (CID 45178083) is 2-[2-[5-(1,4,5,6-tetrahydrocyclopenta[d]pyrazol-3-ylmethylcarbamoyl)thiophen-2-yl]pyrrolidin-1-yl]acetic acid.
What is the SMILES notation for 2-[2-[5-(1,4,5,6-tetrahydrocyclopenta[d]pyrazol-3-ylmethylcarbamoyl)thiophen-2-yl]pyrrolidin-1-yl]acetic acid?
The canonical SMILES for 2-[2-[5-(1,4,5,6-tetrahydrocyclopenta[d]pyrazol-3-ylmethylcarbamoyl)thiophen-2-yl]pyrrolidin-1-yl]acetic acid is O=C(O)CN1CCCC1c1ccc(C(=O)NCc2n[nH]c3c2CCC3)s1.
What is the InChIKey of 2-[2-[5-(1,4,5,6-tetrahydrocyclopenta[d]pyrazol-3-ylmethylcarbamoyl)thiophen-2-yl]pyrrolidin-1-yl]acetic acid?
The InChIKey is QCJIVJVHVLRLCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N4O3S/c23-17(24)10-22-8-2-5-14(22)15-6-7-16(26-15)18(25)19-9-13-11-3-1-4-12(11)20-21-13/h6-7,14H,1-5,8-10H2,(H,19,25)(H,20,21)(H,23,24).
What are the key properties of 2-[2-[5-(1,4,5,6-tetrahydrocyclopenta[d]pyrazol-3-ylmethylcarbamoyl)thiophen-2-yl]pyrrolidin-1-yl]acetic acid?
2-[2-[5-(1,4,5,6-tetrahydrocyclopenta[d]pyrazol-3-ylmethylcarbamoyl)thiophen-2-yl]pyrrolidin-1-yl]acetic acid has a molecular weight of 374.47 g/mol, XLogP of 2.11, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[5-(1,4,5,6-tetrahydrocyclopenta[d]pyrazol-3-ylmethylcarbamoyl)thiophen-2-yl]pyrrolidin-1-yl]acetic acid is sourced from PubChem (CID 45178083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).