2,2,2-trifluoroethyl N-[3-[[1-(cyclopropylmethyl)-4-methylpyrazol-5-yl]amino]-3-oxopropyl]carbamate

C14H19F3N4O3 — CID 51106697

IUPAC2,2,2-trifluoroethyl N-[3-[[1-(cyclopropylmethyl)-4-methylpyrazol-5-yl]amino]-3-oxopropyl]carbamate
SMILESCc1cnn(CC2CC2)c1NC(=O)CCNC(=O)OCC(F)(F)F
InChIInChI=1S/C14H19F3N4O3/c1-9-6-19-21(7-10-2-3-10)12(9)20-11(22)4-5-18-13(23)24-8-14(15,16)17/h6,10H,2-5,7-8H2,1H3,(H,18,23)(H,20,22)
InChIKeyHEMGPCJGUAGVDN-UHFFFAOYSA-N
MW348.33 g/mol
LogP2.22
Rot. Bonds7

About 2,2,2-trifluoroethyl N-[3-[[1-(cyclopropylmethyl)-4-methylpyrazol-5-yl]amino]-3-oxopropyl]carbamate

2,2,2-trifluoroethyl N-[3-[[1-(cyclopropylmethyl)-4-methylpyrazol-5-yl]amino]-3-oxopropyl]carbamate (PubChem CID 51106697) has the molecular formula C14H19F3N4O3 and a molecular weight of 348.33 g/mol. Its IUPAC name is 2,2,2-trifluoroethyl N-[3-[[1-(cyclopropylmethyl)-4-methylpyrazol-5-yl]amino]-3-oxopropyl]carbamate.

Molecular Properties

Compound Name2,2,2-trifluoroethyl N-[3-[[1-(cyclopropylmethyl)-4-methylpyrazol-5-yl]amino]-3-oxopropyl]carbamate
PubChem CID51106697
Molecular FormulaC14H19F3N4O3
Molecular Weight348.33 g/mol
Exact Mass348.14
IUPAC Name2,2,2-trifluoroethyl N-[3-[[1-(cyclopropylmethyl)-4-methylpyrazol-5-yl]amino]-3-oxopropyl]carbamate
SMILESCc1cnn(CC2CC2)c1NC(=O)CCNC(=O)OCC(F)(F)F
InChIInChI=1S/C14H19F3N4O3/c1-9-6-19-21(7-10-2-3-10)12(9)20-11(22)4-5-18-13(23)24-8-14(15,16)17/h6,10H,2-5,7-8H2,1H3,(H,18,23)(H,20,22)
InChIKeyHEMGPCJGUAGVDN-UHFFFAOYSA-N
XLogP2.22
TPSA85.25 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.33
LogP ≤ 52.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2,2,2-trifluoroethyl N-[3-[[1-(cyclopropylmethyl)-4-methylpyrazol-5-yl]amino]-3-oxopropyl]carbamate?
The IUPAC name of 2,2,2-trifluoroethyl N-[3-[[1-(cyclopropylmethyl)-4-methylpyrazol-5-yl]amino]-3-oxopropyl]carbamate (CID 51106697) is 2,2,2-trifluoroethyl N-[3-[[1-(cyclopropylmethyl)-4-methylpyrazol-5-yl]amino]-3-oxopropyl]carbamate.
What is the SMILES notation for 2,2,2-trifluoroethyl N-[3-[[1-(cyclopropylmethyl)-4-methylpyrazol-5-yl]amino]-3-oxopropyl]carbamate?
The canonical SMILES for 2,2,2-trifluoroethyl N-[3-[[1-(cyclopropylmethyl)-4-methylpyrazol-5-yl]amino]-3-oxopropyl]carbamate is Cc1cnn(CC2CC2)c1NC(=O)CCNC(=O)OCC(F)(F)F.
What is the InChIKey of 2,2,2-trifluoroethyl N-[3-[[1-(cyclopropylmethyl)-4-methylpyrazol-5-yl]amino]-3-oxopropyl]carbamate?
The InChIKey is HEMGPCJGUAGVDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19F3N4O3/c1-9-6-19-21(7-10-2-3-10)12(9)20-11(22)4-5-18-13(23)24-8-14(15,16)17/h6,10H,2-5,7-8H2,1H3,(H,18,23)(H,20,22).
What are the key properties of 2,2,2-trifluoroethyl N-[3-[[1-(cyclopropylmethyl)-4-methylpyrazol-5-yl]amino]-3-oxopropyl]carbamate?
2,2,2-trifluoroethyl N-[3-[[1-(cyclopropylmethyl)-4-methylpyrazol-5-yl]amino]-3-oxopropyl]carbamate has a molecular weight of 348.33 g/mol, XLogP of 2.22, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trifluoroethyl N-[3-[[1-(cyclopropylmethyl)-4-methylpyrazol-5-yl]amino]-3-oxopropyl]carbamate is sourced from PubChem (CID 51106697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).